5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C31H41N3O4S — CID 50905070

About 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 50905070) has the molecular formula C31H41N3O4S and a molecular weight of 551.75 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 50905070
• Molecular Formula: C31H41N3O4S
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.28
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• SMILES: CCc1cnc(OC2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)nc1
• InChI: InChI=1S/C31H41N3O4S/c1-6-21-18-32-30(33-19-21)38-24-13-11-23(12-14-24)34(28(35)22-9-7-20(2)8-10-22)26-17-25(15-16-31(3,4)5)39-27(26)29(36)37/h17-20,22-24H,6-14H2,1-5H3,(H,36,37)
• InChIKey: DXPBENUYDNECGY-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 50905070) is 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CCc1cnc(OC2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)nc1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The InChIKey is DXPBENUYDNECGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4S/c1-6-21-18-32-30(33-19-21)38-24-13-11-23(12-14-24)34(28(35)22-9-7-20(2)8-10-22)26-17-25(15-16-31(3,4)5)39-27(26)29(36)37/h17-20,22-24H,6-14H2,1-5H3,(H,36,37).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 551.75 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 50905070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).