5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid

C28H34N2O4S — CID 58114025

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid (PubChem CID 58114025) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 58114025
• Molecular Formula: C28H34N2O4S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.22
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CC(Oc3cccnc3)C2)CC1
• InChI: InChI=1S/C28H34N2O4S/c1-18-7-9-19(10-8-18)26(31)30(20-14-22(15-20)34-21-6-5-13-29-17-21)24-16-23(11-12-28(2,3)4)35-25(24)27(32)33/h5-6,13,16-20,22H,7-10,14-15H2,1-4H3,(H,32,33)
• InChIKey: NFSFMMAXIZCACB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid (CID 58114025) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CC(Oc3cccnc3)C2)CC1.

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

The InChIKey is NFSFMMAXIZCACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-18-7-9-19(10-8-18)26(31)30(20-14-22(15-20)34-21-6-5-13-29-17-21)24-16-23(11-12-28(2,3)4)35-25(24)27(32)33/h5-6,13,16-20,22H,7-10,14-15H2,1-4H3,(H,32,33).

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid has a molecular weight of 494.66 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyridin-3-yloxycyclobutyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58114025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).