5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid

C34H44N2O5S2 — CID 58355854

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 58355854) has the molecular formula C34H44N2O5S2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 58355854
• Molecular Formula: C34H44N2O5S2
• Molecular Weight: 624.87 g/mol
• Exact Mass: 624.27
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: C=S(C)(=O)c1ccc(CON=C2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)cc1
• InChI: InChI=1S/C34H44N2O5S2/c1-23-7-11-25(12-8-23)32(37)36(30-21-28(19-20-34(2,3)4)42-31(30)33(38)39)27-15-13-26(14-16-27)35-41-22-24-9-17-29(18-10-24)43(5,6)40/h9-10,17-18,21,23,25,27H,5,7-8,11-16,22H2,1-4,6H3,(H,38,39)/b35-26-
• InChIKey: WEHQNPHXWVVPEG-JYUHDHNASA-N
• XLogP: 7.22
• TPSA: 96.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.87
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'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)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid (CID 58355854) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid is C=S(C)(=O)c1ccc(CON=C2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)cc1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is WEHQNPHXWVVPEG-JYUHDHNASA-N. The full InChI is InChI=1S/C34H44N2O5S2/c1-23-7-11-25(12-8-23)32(37)36(30-21-28(19-20-34(2,3)4)42-31(30)33(38)39)27-15-13-26(14-16-27)35-41-22-24-9-17-29(18-10-24)43(5,6)40/h9-10,17-18,21,23,25,27H,5,7-8,11-16,22H2,1-4,6H3,(H,38,39)/b35-26-.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 624.87 g/mol, XLogP of 7.22, 8 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-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58355854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).