3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid

C31H35N3O3S — CID 67991112

About 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid

3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 67991112) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
• PubChem CID: 67991112
• Molecular Formula: C31H35N3O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
• SMILES: CCN1CCC(c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3)sc2C(=O)O)=C(C2CCC(C)CC2)C1
• InChI: InChI=1S/C31H35N3O3S/c1-3-34-17-15-24(26(19-34)21-9-7-20(2)8-10-21)25-18-27(38-29(25)31(36)37)22-11-13-23(14-12-22)30(35)33-28-6-4-5-16-32-28/h4-6,11-14,16,18,20-21H,3,7-10,15,17,19H2,1-2H3,(H,36,37)(H,32,33,35)
• InChIKey: NLHFGEFUGSUJKU-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid (CID 67991112) is 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid is CCN1CCC(c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3)sc2C(=O)O)=C(C2CCC(C)CC2)C1.

What is the InChIKey of 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid?

The InChIKey is NLHFGEFUGSUJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-3-34-17-15-24(26(19-34)21-9-7-20(2)8-10-21)25-18-27(38-29(25)31(36)37)22-11-13-23(14-12-22)30(35)33-28-6-4-5-16-32-28/h4-6,11-14,16,18,20-21H,3,7-10,15,17,19H2,1-2H3,(H,36,37)(H,32,33,35).

What are the key properties of 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid?

3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 529.71 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67991112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).