3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid

C25H31NO4S — CID 10455984

IUPAC3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1
InChIInChI=1S/C25H31NO4S/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30)
InChIKeyCKVYPTIWERNFSU-UHFFFAOYSA-N
MW441.59 g/mol
LogP5.58
Rot. Bonds5

About 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid

3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 10455984) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID10455984
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1
InChIInChI=1S/C25H31NO4S/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30)
InChIKeyCKVYPTIWERNFSU-UHFFFAOYSA-N
XLogP5.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid (CID 10455984) is 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is CKVYPTIWERNFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30).
What are the key properties of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 441.59 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 10455984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).