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methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate

methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate - CAS 82782-85-2

Catalog:	BB036907
Product Name:	methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
CAS:	82782-85-2
Synonyms:	4H-thieno[3,2-b]pyrrole-5-carboxylic acid methyl ester; methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
Description:	methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate (CAS# 82782-85-2) is a useful research chemical.
Molecular Weight:	181.209
Molecular Formula:	C8H7NO2S
Canonical SMILES:	COC(=O)C1=CC2=C(N1)C=CS2
InChI:	InChI=1S/C8H7NO2S/c1-11-8(10)6-4-7-5(9-6)2-3-12-7/h2-4,9H,1H3
InChI Key:	SBBZXGMGOKVVOB-UHFFFAOYSA-N
MDL:	MFCD06797484
LogP:	2.01600

Publication Number	Title	Priority Date
WO-2021067326-A1	Substituted bicyclic heteroaryl compounds	20191001
US-2021137886-A1	Inhibitors of metallo-beta-lactamases	20170526
EP-3313846-A1	Thienopyrrole compounds and uses thereof as inhibitors of oplophorus-derived luciferases	20150625
EP-3313846-B1	Thienopyrrole compounds and uses thereof as inhibitors of oplophorus-derived luciferases	20150625
JP-2018524334-A	Thienopyrrole compounds and their use as inhibitors of Oplophorus-derived luciferase	20150625

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	198
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	181.01974964
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	181.01974964
Rotatable Bond Count:	2
Topological Polar Surface Area:	70.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2