3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid

C15H14ClNO2S — CID 81251511

IUPAC3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC1CCc2sc(Cl)cc21
InChIInChI=1S/C15H14ClNO2S/c1-8-2-3-9(15(18)19)6-12(8)17-11-4-5-13-10(11)7-14(16)20-13/h2-3,6-7,11,17H,4-5H2,1H3,(H,18,19)
InChIKeyWZJMLSJVPKDUNT-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.51
Rot. Bonds3

About 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid

3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid (PubChem CID 81251511) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid
PubChem CID81251511
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC1CCc2sc(Cl)cc21
InChIInChI=1S/C15H14ClNO2S/c1-8-2-3-9(15(18)19)6-12(8)17-11-4-5-13-10(11)7-14(16)20-13/h2-3,6-7,11,17H,4-5H2,1H3,(H,18,19)
InChIKeyWZJMLSJVPKDUNT-UHFFFAOYSA-N
XLogP4.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid with MolForge

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Related Compounds

2-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81246651
methyl 2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-5-fluorobenzoate
CID 81234261
2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81234540
2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 104667860
2-chloro-N-(3-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252267
N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-8-methylquinolin-5-amine
CID 81233746
2-chloro-N-(2-iodophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252050
2-chloro-N-(2,3-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252677
N-(4-tert-butylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252769
2-chloro-N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686147
[2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]methanol
CID 81252902
2-chloro-N-(2,4-dibromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251839

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid (CID 81251511) is 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC1CCc2sc(Cl)cc21.
What is the InChIKey of 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid?
The InChIKey is WZJMLSJVPKDUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-8-2-3-9(15(18)19)6-12(8)17-11-4-5-13-10(11)7-14(16)20-13/h2-3,6-7,11,17H,4-5H2,1H3,(H,18,19).
What are the key properties of 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid?
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid has a molecular weight of 307.80 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 81251511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).