5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid

C31H37NO2S2 — CID 88544626

About 5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid

5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid (PubChem CID 88544626) has the molecular formula C31H37NO2S2 and a molecular weight of 519.78 g/mol. Its IUPAC name is 5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
• PubChem CID: 88544626
• Molecular Formula: C31H37NO2S2
• Molecular Weight: 519.78 g/mol
• Exact Mass: 519.23
• IUPAC Name: 5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
• SMILES: C=CS/C=C(C)/C=C/c1ccc(-c2cc(C3=C(C4CCC(C)CC4)CN(C)CC3)c(C(=O)O)s2)cc1
• InChI: InChI=1S/C31H37NO2S2/c1-5-35-20-22(3)6-9-23-10-14-25(15-11-23)29-18-27(30(36-29)31(33)34)26-16-17-32(4)19-28(26)24-12-7-21(2)8-13-24/h5-6,9-11,14-15,18,20-21,24H,1,7-8,12-13,16-17,19H2,2-4H3,(H,33,34)/b9-6+,22-20+
• InChIKey: PQKCORDNYNDQQC-BAVBJLPRSA-N
• XLogP: 8.82
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.78
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid (CID 88544626) is 5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-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-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid is C=CS/C=C(C)/C=C/c1ccc(-c2cc(C3=C(C4CCC(C)CC4)CN(C)CC3)c(C(=O)O)s2)cc1.

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

The InChIKey is PQKCORDNYNDQQC-BAVBJLPRSA-N. The full InChI is InChI=1S/C31H37NO2S2/c1-5-35-20-22(3)6-9-23-10-14-25(15-11-23)29-18-27(30(36-29)31(33)34)26-16-17-32(4)19-28(26)24-12-7-21(2)8-13-24/h5-6,9-11,14-15,18,20-21,24H,1,7-8,12-13,16-17,19H2,2-4H3,(H,33,34)/b9-6+,22-20+.

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

5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 519.78 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 88544626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).