(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C13H15N3O2S — CID 93206197

IUPAC(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1
InChIInChI=1S/C13H15N3O2S/c1-7-2-3-8-9(6-7)19-13(11(8)12(15)18)16-10(17)4-5-14/h7H,2-4,6H2,1H3,(H2,15,18)(H,16,17)/t7-/m0/s1
InChIKeyJTPAQECQCXIIIR-ZETCQYMHSA-N
MW277.35 g/mol
LogP1.82
Rot. Bonds3

About (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 93206197) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID93206197
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1
InChIInChI=1S/C13H15N3O2S/c1-7-2-3-8-9(6-7)19-13(11(8)12(15)18)16-10(17)4-5-14/h7H,2-4,6H2,1H3,(H2,15,18)(H,16,17)/t7-/m0/s1
InChIKeyJTPAQECQCXIIIR-ZETCQYMHSA-N
XLogP1.82
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 100804713
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355
(3S)-5-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27518336
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208
(6R)-6-methyl-2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7830829
6-methyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43951093
(1S,6R)-6-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27521552

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 93206197) is (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JTPAQECQCXIIIR-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-7-2-3-8-9(6-7)19-13(11(8)12(15)18)16-10(17)4-5-14/h7H,2-4,6H2,1H3,(H2,15,18)(H,16,17)/t7-/m0/s1.
What are the key properties of (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 277.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 93206197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).