5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid

C36H48N2O6S — CID 58114104

About 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid

5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 58114104) has the molecular formula C36H48N2O6S and a molecular weight of 636.86 g/mol. Its IUPAC name is 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 58114104
• Molecular Formula: C36H48N2O6S
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.32
• IUPAC Name: 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)CCOC3CCOCC3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1
• InChI: InChI=1S/C36H48N2O6S/c1-25-7-9-26(10-8-25)34(39)38(27-11-13-29(14-12-27)44-32-6-4-5-20-37-32)31-24-30(45-33(31)35(40)41)15-18-36(2,3)19-23-43-28-16-21-42-22-17-28/h4-6,20,24-29H,7-14,16-17,19,21-23H2,1-3H3,(H,40,41)
• InChIKey: NHKNRFNZHXYQOA-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (CID 58114104) is 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)CCOC3CCOCC3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.

What is the InChIKey of 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?

The InChIKey is NHKNRFNZHXYQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O6S/c1-25-7-9-26(10-8-25)34(39)38(27-11-13-29(14-12-27)44-32-6-4-5-20-37-32)31-24-30(45-33(31)35(40)41)15-18-36(2,3)19-23-43-28-16-21-42-22-17-28/h4-6,20,24-29H,7-14,16-17,19,21-23H2,1-3H3,(H,40,41).

What are the key properties of 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?

5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 636.86 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58114104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).