5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid

C28H40N4O3S — CID 71201753

About 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid

5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 71201753) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 71201753
• Molecular Formula: C28H40N4O3S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.28
• IUPAC Name: 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CCCC(C)CCCC(=O)N(c1cc(C2=CCCCC2)sc1C(=O)O)C1CCC(n2ccnn2)CC1
• InChI: InChI=1S/C28H40N4O3S/c1-3-8-20(2)9-7-12-26(33)32(23-15-13-22(14-16-23)31-18-17-29-30-31)24-19-25(36-27(24)28(34)35)21-10-5-4-6-11-21/h10,17-20,22-23H,3-9,11-16H2,1-2H3,(H,34,35)
• InChIKey: LRFNCICGXIVFBC-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid (CID 71201753) is 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid is CCCC(C)CCCC(=O)N(c1cc(C2=CCCCC2)sc1C(=O)O)C1CCC(n2ccnn2)CC1.

What is the InChIKey of 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is LRFNCICGXIVFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-3-8-20(2)9-7-12-26(33)32(23-15-13-22(14-16-23)31-18-17-29-30-31)24-19-25(36-27(24)28(34)35)21-10-5-4-6-11-21/h10,17-20,22-23H,3-9,11-16H2,1-2H3,(H,34,35).

What are the key properties of 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid?

5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 512.72 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 71201753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).