Methyl 4-Cyanobenzo[b]thiophene-2-carboxylate - CAS 861218-72-6

Name: Methyl 4-Cyanobenzo[b]thiophene-2-carboxylate
Brand: BOC Sciences
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Catalog:	BB059043
Product Name:	Methyl 4-Cyanobenzo[b]thiophene-2-carboxylate
CAS:	861218-72-6
Synonyms:	Methyl 4-cyanobenzo[b]thiophene-2-carboxylate; Methyl 4-cyano-benzo[b]thiophene-2-carboxylate; methyl 4-cyano-1-benzothiophene-2-carboxylate; Methyl4-cyanobenzo[b]thiophene-2-carboxylate

Technical Data

IUPAC Name:	methyl 4-cyano-1-benzothiophene-2-carboxylate
Description:	Methyl 4-Cyanobenzo[b]thiophene-2-carboxylate is an intermediate in the synthesis of Na+/H+ Exchanger Isoform-1 Inhibitor (N379813), a compound which inhibits NHE-1-mediated pH recovery after acidosis, which has been shown to have cardioprotective effects.
Molecular Weight:	217.24
Molecular Formula:	C11H7NO2S
Canonical SMILES:	COC(=O)C1=CC2=C(C=CC=C2S1)C#N
InChI:	InChI=1S/C11H7NO2S/c1-14-11(13)10-5-8-7(6-12)3-2-4-9(8)15-10/h2-5H,1H3
InChI Key:	FKNBUSAFGFVOEW-UHFFFAOYSA-N
Solubility:	Chloroform; Dichloromethane
Appearance:	Beige Solid
References:	Lee, S., et. al. Bioorg. Med. Chem. Lett., 15, 2998 (2005).

Complexity:	309
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.01974964
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	217.01974964
Rotatable Bond Count:	2
Topological Polar Surface Area:	78.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8