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

C24H30N2O2S — CID 57407199

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

5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid (PubChem CID 57407199) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
• PubChem CID: 57407199
• Molecular Formula: C24H30N2O2S
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.20
• IUPAC Name: 5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C2=C(c3cc(-c4ccc(N)cc4)sc3C(=O)O)CCN(C)C2)CC1
• InChI: InChI=1S/C24H30N2O2S/c1-15-3-5-16(6-4-15)21-14-26(2)12-11-19(21)20-13-22(29-23(20)24(27)28)17-7-9-18(25)10-8-17/h7-10,13,15-16H,3-6,11-12,14,25H2,1-2H3,(H,27,28)
• InChIKey: GWLXAZWMCMRXCD-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid (CID 57407199) is 5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(-c4ccc(N)cc4)sc3C(=O)O)CCN(C)C2)CC1.

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

The InChIKey is GWLXAZWMCMRXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-15-3-5-16(6-4-15)21-14-26(2)12-11-19(21)20-13-22(29-23(20)24(27)28)17-7-9-18(25)10-8-17/h7-10,13,15-16H,3-6,11-12,14,25H2,1-2H3,(H,27,28).

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

5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 410.58 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57407199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).