Methyl 3-oxotetrahydrothiophene-2-carboxylate - CAS 2689-69-2

Catalog:	BB019401
Product Name:	Methyl 3-oxotetrahydrothiophene-2-carboxylate
CAS:	2689-69-2
Synonyms:	methyl 3-oxothiolane-2-carboxylate

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Computed Properties

IUPAC Name:	methyl 3-oxothiolane-2-carboxylate
Description:	Methyl 3-oxotetrahydrothiophene-2-carboxylate (CAS# 2689-69-2) is a useful research chemical compound.
Molecular Weight:	160.19
Molecular Formula:	C6H8O3S
Canonical SMILES:	COC(=O)C1C(=O)CCS1
InChI:	InChI=1S/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3
InChI Key:	TUSSXVYKOOVOID-UHFFFAOYSA-N
Boiling Point:	232-254 °C
Density:	1.281 g/cm³
MDL:	MFCD00156156
LogP:	0.23400

Publication Number	Title	Priority Date
TW-201639845-A	Novel heteroaryl and heterocyclic compounds, compositions and methods thereof	20150129
WO-2016119707-A1	Novel heteroaryl and heterocycle compounds, compositions and methods	20150129
US-2014228286-A1	Specific pde4b-inhibitors for the treatment of diabetes mellitus	20130214
WO-2014124860-A1	Specific pde4b-inhibitors for the treatment of diabetes mellitus	20130214
AU-2013334236-A1	Heteroaryl inhibitors of PDE4	20121025

PMID	Publication Date	Title	Journal
17181169	20061228	Synthesis and anti-human immunodeficiency virus activity of 4'-branched (+/-)-4'-thiostavudines	Journal of medicinal chemistry

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Thiophenes

[38401-73-9]
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Ethyl 2-[(ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate
[350990-31-7]
Ethyl 2-amino-4-(2,5-dimethylphenyl)-5-methylthiophene-3-carboxylate

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GHS Hazard Statement:	H302 (90.48%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	166
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.01941529
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	160.01941529
Rotatable Bond Count:	2
Topological Polar Surface Area:	68.7 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5