3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid

C15H18N2O3S — CID 82025054

IUPAC3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1sc2c(c1C#N)C(C(=O)O)CCC2
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)14(20)17-12-9(7-16)11-8(13(18)19)5-4-6-10(11)21-12/h8H,4-6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyVXJNLPJFNNQUIQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.11
Rot. Bonds2

About 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid

3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid (PubChem CID 82025054) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
PubChem CID82025054
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1sc2c(c1C#N)C(C(=O)O)CCC2
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)14(20)17-12-9(7-16)11-8(13(18)19)5-4-6-10(11)21-12/h8H,4-6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyVXJNLPJFNNQUIQ-UHFFFAOYSA-N
XLogP3.11
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid with MolForge

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Related Compounds

N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3778889
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098
dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7116103
N-(3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-ylacetamide
CID 25020979
3-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide
CID 115426629
2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
CID 61266643
N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide
CID 18224840
(1S,2S,3S,4S)-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293032
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2,2-dimethylpropanamide
CID 954643
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
cis-(1S,2R)-2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40532486

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid (CID 82025054) is 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid is CC(C)(C)C(=O)Nc1sc2c(c1C#N)C(C(=O)O)CCC2.
What is the InChIKey of 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
The InChIKey is VXJNLPJFNNQUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-15(2,3)14(20)17-12-9(7-16)11-8(13(18)19)5-4-6-10(11)21-12/h8H,4-6H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 82025054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).