2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C15H12ClNO3S — CID 760000

IUPAC2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClNO3S/c16-9-4-1-3-8(7-9)13(18)17-14-12(15(19)20)10-5-2-6-11(10)21-14/h1,3-4,7H,2,5-6H2,(H,17,18)(H,19,20)
InChIKeyQKYJCICPUCVLKV-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.84
Rot. Bonds3

About 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 760000) has the molecular formula C15H12ClNO3S and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID760000
Molecular FormulaC15H12ClNO3S
Molecular Weight321.78 g/mol
Exact Mass321.02
IUPAC Name2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClNO3S/c16-9-4-1-3-8(7-9)13(18)17-14-12(15(19)20)10-5-2-6-11(10)21-14/h1,3-4,7H,2,5-6H2,(H,17,18)(H,19,20)
InChIKeyQKYJCICPUCVLKV-UHFFFAOYSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Chlorobenzamido)-4-phenylthiophene-3-carboxylic acid
CID 1354069
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 755449
2-(2-Chlorobenzamido)-4-(p-tolyl)thiophene-3-carboxylic acid
CID 1353745
2-[(4-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2259677
2-[(2-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 724880
2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 747201
2-[(3-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759999
2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827749
2-[(E)-(3-Phenyl-acryloyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5424189
2-benzamido-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 722255
Methyl 2-(4-chlorobenzamido)-4-ethyl-5-methylthiophene-3-carboxylate
CID 897320
4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 950131

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 760000) is 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is O=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is QKYJCICPUCVLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-9-4-1-3-8(7-9)13(18)17-14-12(15(19)20)10-5-2-6-11(10)21-14/h1,3-4,7H,2,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 321.78 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 760000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).