3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid

C16H15NO5S2 — CID 119257670

IUPAC3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)c2cc3c(s2)CCC3)cc(C(=O)O)c1
InChIInChI=1S/C16H15NO5S2/c1-24(21,22)12-6-10(16(19)20)5-11(8-12)17-15(18)14-7-9-3-2-4-13(9)23-14/h5-8H,2-4H2,1H3,(H,17,18)(H,19,20)
InChIKeyYUORRTXNPMAFCL-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.59
Rot. Bonds4

About 3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid

3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid (PubChem CID 119257670) has the molecular formula C16H15NO5S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid
PubChem CID119257670
Molecular FormulaC16H15NO5S2
Molecular Weight365.43 g/mol
Exact Mass365.04
IUPAC Name3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)c2cc3c(s2)CCC3)cc(C(=O)O)c1
InChIInChI=1S/C16H15NO5S2/c1-24(21,22)12-6-10(16(19)20)5-11(8-12)17-15(18)14-7-9-3-2-4-13(9)23-14/h5-8H,2-4H2,1H3,(H,17,18)(H,19,20)
InChIKeyYUORRTXNPMAFCL-UHFFFAOYSA-N
XLogP2.59
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylsulfonylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9071791
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pyridine-3-carboxylic acid
CID 63153547
N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9034844
N-(4-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9153937
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236
N-[3-[methyl(phenyl)carbamoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167834049
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-hydroxybenzoic acid
CID 61406156
(5R)-5-methyl-N-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9071939
N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7913721

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid (CID 119257670) is 3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(NC(=O)c2cc3c(s2)CCC3)cc(C(=O)O)c1.
What is the InChIKey of 3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid?
The InChIKey is YUORRTXNPMAFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S2/c1-24(21,22)12-6-10(16(19)20)5-11(8-12)17-15(18)14-7-9-3-2-4-13(9)23-14/h5-8H,2-4H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid?
3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).