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

C25H29N3O2S — CID 130466129

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

5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid (PubChem CID 130466129) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
• PubChem CID: 130466129
• Molecular Formula: C25H29N3O2S
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.20
• IUPAC Name: 5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C2=C(c3cc(-c4ccc(N)c(C#N)c4)sc3C(=O)O)CCN(C)C2)CC1
• InChI: InChI=1S/C25H29N3O2S/c1-15-3-5-16(6-4-15)21-14-28(2)10-9-19(21)20-12-23(31-24(20)25(29)30)17-7-8-22(27)18(11-17)13-26/h7-8,11-12,15-16H,3-6,9-10,14,27H2,1-2H3,(H,29,30)
• InChIKey: LWXZRRGWCLSIFE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 90.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid (CID 130466129) is 5-(4-amino-3-cyanophenyl)-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-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(-c4ccc(N)c(C#N)c4)sc3C(=O)O)CCN(C)C2)CC1.

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

The InChIKey is LWXZRRGWCLSIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-15-3-5-16(6-4-15)21-14-28(2)10-9-19(21)20-12-23(31-24(20)25(29)30)17-7-8-22(27)18(11-17)13-26/h7-8,11-12,15-16H,3-6,9-10,14,27H2,1-2H3,(H,29,30).

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

5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 435.59 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 130466129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).