2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid

C16H16O3S — CID 114391837

IUPAC2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)c2csc3ccccc23)C1
InChIInChI=1S/C16H16O3S/c1-9-6-11(12(7-9)16(18)19)15(17)13-8-20-14-5-3-2-4-10(13)14/h2-5,8-9,11-12H,6-7H2,1H3,(H,18,19)
InChIKeyFADPSOGSYBGNKZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.83
Rot. Bonds3

About 2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid

2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114391837) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
PubChem CID114391837
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)c2csc3ccccc23)C1
InChIInChI=1S/C16H16O3S/c1-9-6-11(12(7-9)16(18)19)15(17)13-8-20-14-5-3-2-4-10(13)14/h2-5,8-9,11-12H,6-7H2,1H3,(H,18,19)
InChIKeyFADPSOGSYBGNKZ-UHFFFAOYSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-(1-benzothiophene-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 106320846
1-benzothiophen-3-yl-(2,2-dimethylcyclopentyl)methanone
CID 107176367
1-benzothiophen-3-yl(oxan-3-yl)methanone
CID 63012531
1-benzothiophen-3-yl(oxolan-2-yl)methanone
CID 43161875
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
4-(1-benzothiophene-3-carbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209011
3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117042928
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide
CID 134705782
2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
CID 55012787
2-(2-bromobenzoyl)cyclopropane-1-carboxylic acid
CID 116918592
1-benzothiophen-3-yl-(2-methylfuran-3-yl)methanone
CID 43463414

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid (CID 114391837) is 2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)c2csc3ccccc23)C1.
What is the InChIKey of 2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is FADPSOGSYBGNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-9-6-11(12(7-9)16(18)19)15(17)13-8-20-14-5-3-2-4-10(13)14/h2-5,8-9,11-12H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114391837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).