cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate

C12H9NO2S — CID 8666019

IUPACcyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC#N)sc2ccccc12
InChIInChI=1S/C12H9NO2S/c1-8-9-4-2-3-5-10(9)16-11(8)12(14)15-7-6-13/h2-5H,7H2,1H3
InChIKeyGVBCJPRCRQFYPV-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.89
Rot. Bonds2

About cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate

cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666019) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666019
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Namecyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC#N)sc2ccccc12
InChIInChI=1S/C12H9NO2S/c1-8-9-4-2-3-5-10(9)16-11(8)12(14)15-7-6-13/h2-5H,7H2,1H3
InChIKeyGVBCJPRCRQFYPV-UHFFFAOYSA-N
XLogP2.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
chloro 3-methyl-1-benzothiophene-2-carboxylate
CID 54436811
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666376
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666414
methyl 5-[(3-methyl-1-benzothiophene-2-carbonyl)oxymethyl]furan-2-carboxylate
CID 8666323
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666656
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate
CID 40755914
ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate
CID 11484505
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 55426445
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 11930749
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666458

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate (CID 8666019) is cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC#N)sc2ccccc12.
What is the InChIKey of cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is GVBCJPRCRQFYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c1-8-9-4-2-3-5-10(9)16-11(8)12(14)15-7-6-13/h2-5H,7H2,1H3.
What are the key properties of cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate?
cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 231.28 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).