5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid

C29H38N4O3S2 — CID 70803298

About 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid

5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 70803298) has the molecular formula C29H38N4O3S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 70803298
• Molecular Formula: C29H38N4O3S2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.24
• IUPAC Name: 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Sc3nnc4ccccn34)CC2)CC1
• InChI: InChI=1S/C29H38N4O3S2/c1-18-8-10-19(11-9-18)26(34)33(22-17-23(29(2,3)4)38-25(22)27(35)36)20-12-14-21(15-13-20)37-28-31-30-24-7-5-6-16-32(24)28/h5-7,16-21H,8-15H2,1-4H3,(H,35,36)
• InChIKey: RTRBEFKWMHUFAA-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid (CID 70803298) is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Sc3nnc4ccccn34)CC2)CC1.

What is the InChIKey of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is RTRBEFKWMHUFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S2/c1-18-8-10-19(11-9-18)26(34)33(22-17-23(29(2,3)4)38-25(22)27(35)36)20-12-14-21(15-13-20)37-28-31-30-24-7-5-6-16-32(24)28/h5-7,16-21H,8-15H2,1-4H3,(H,35,36).

What are the key properties of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 554.78 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70803298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).