2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid

C29H29NO4S — CID 161434846

IUPAC2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)c1c(CC(=O)C2CCCCC2C(=O)O)sc2c1CCC2
InChIInChI=1S/C29H29NO4S/c31-24(21-9-4-5-10-22(21)29(33)34)17-26-27(23-11-6-12-25(23)35-26)28(32)30-20-15-13-19(14-16-20)18-7-2-1-3-8-18/h1-3,7-8,13-16,21-22H,4-6,9-12,17H2,(H,30,32)(H,33,34)
InChIKeyVYMVWWSEASBRPP-UHFFFAOYSA-N
MW487.62 g/mol
LogP6.16
Rot. Bonds7

About 2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid

2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid (PubChem CID 161434846) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid
PubChem CID161434846
Molecular FormulaC29H29NO4S
Molecular Weight487.62 g/mol
Exact Mass487.18
IUPAC Name2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)c1c(CC(=O)C2CCCCC2C(=O)O)sc2c1CCC2
InChIInChI=1S/C29H29NO4S/c31-24(21-9-4-5-10-22(21)29(33)34)17-26-27(23-11-6-12-25(23)35-26)28(32)30-20-15-13-19(14-16-20)18-7-2-1-3-8-18/h1-3,7-8,13-16,21-22H,4-6,9-12,17H2,(H,30,32)(H,33,34)
InChIKeyVYMVWWSEASBRPP-UHFFFAOYSA-N
XLogP6.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(4-tert-butylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135187040
(1S,6R)-6-[[3-(phenylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528524
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3450639
2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid
CID 174006933
(1S,6R)-6-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27525998
N-(4-chlorophenyl)-2-[[2-(hydroxymethyl)cyclohexanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 135187046
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27520568
2-(phenylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860251
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369520
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid (CID 161434846) is 2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(-c2ccccc2)cc1)c1c(CC(=O)C2CCCCC2C(=O)O)sc2c1CCC2.
What is the InChIKey of 2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid?
The InChIKey is VYMVWWSEASBRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c31-24(21-9-4-5-10-22(21)29(33)34)17-26-27(23-11-6-12-25(23)35-26)28(32)30-20-15-13-19(14-16-20)18-7-2-1-3-8-18/h1-3,7-8,13-16,21-22H,4-6,9-12,17H2,(H,30,32)(H,33,34).
What are the key properties of 2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid?
2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid has a molecular weight of 487.62 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161434846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).