methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate

C13H9ClN2O3S — CID 168522191

IUPACmethyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)CC#N)ccc2c1Cl
InChIInChI=1S/C13H9ClN2O3S/c1-19-13(18)12-11(14)8-3-2-7(6-9(8)20-12)16-10(17)4-5-15/h2-3,6H,4H2,1H3,(H,16,17)
InChIKeyOIOKSLBJZWVYPW-UHFFFAOYSA-N
MW308.75 g/mol
LogP3.19
Rot. Bonds3

About methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 168522191) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID168522191
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Namemethyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)CC#N)ccc2c1Cl
InChIInChI=1S/C13H9ClN2O3S/c1-19-13(18)12-11(14)8-3-2-7(6-9(8)20-12)16-10(17)4-5-15/h2-3,6H,4H2,1H3,(H,16,17)
InChIKeyOIOKSLBJZWVYPW-UHFFFAOYSA-N
XLogP3.19
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-6-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19525326
methyl 3-chloro-6-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521134
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4867278
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521694
methyl 3-chloro-6-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19477078
methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate
CID 17270563
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 17021846

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate (CID 168522191) is methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)CC#N)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is OIOKSLBJZWVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c1-19-13(18)12-11(14)8-3-2-7(6-9(8)20-12)16-10(17)4-5-15/h2-3,6H,4H2,1H3,(H,16,17).
What are the key properties of methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 308.75 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168522191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).