1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid

C16H19NO3S — CID 79213970

IUPAC1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)C1CSc2ccccc21
InChIInChI=1S/C16H19NO3S/c18-14(12-10-21-13-7-3-2-6-11(12)13)17-16(15(19)20)8-4-1-5-9-16/h2-3,6-7,12H,1,4-5,8-10H2,(H,17,18)(H,19,20)
InChIKeyKKQQPBYNWVJLTG-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.78
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid

1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 79213970) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID79213970
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)C1CSc2ccccc21
InChIInChI=1S/C16H19NO3S/c18-14(12-10-21-13-7-3-2-6-11(12)13)17-16(15(19)20)8-4-1-5-9-16/h2-3,6-7,12H,1,4-5,8-10H2,(H,17,18)(H,19,20)
InChIKeyKKQQPBYNWVJLTG-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid
CID 66396084
N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114300470
N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 115362476
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119404536
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119994934
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid
CID 66396875
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
1-[(2-phenylcyclopropanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 78971312
N-(2-hydroxycyclohexyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213384

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid (CID 79213970) is 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is KKQQPBYNWVJLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-14(12-10-21-13-7-3-2-6-11(12)13)17-16(15(19)20)8-4-1-5-9-16/h2-3,6-7,12H,1,4-5,8-10H2,(H,17,18)(H,19,20).
What are the key properties of 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79213970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).