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

C26H36N2O4S — CID 53328750

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCON=C1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C26H36N2O4S/c1-17-6-8-18(9-7-17)24(29)28(20-12-10-19(11-13-20)27-32-5)22-16-21(14-15-26(2,3)4)33-23(22)25(30)31/h16-18,20H,6-13H2,1-5H3,(H,30,31)/b27-19-
InChIKeyZPXAWFUGSVNSSR-DIBXZPPDSA-N
MW472.65 g/mol
LogP5.95
Rot. Bonds5

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 53328750) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID53328750
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCON=C1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C26H36N2O4S/c1-17-6-8-18(9-7-17)24(29)28(20-12-10-19(11-13-20)27-32-5)22-16-21(14-15-26(2,3)4)33-23(22)25(30)31/h16-18,20H,6-13H2,1-5H3,(H,30,31)/b27-19-
InChIKeyZPXAWFUGSVNSSR-DIBXZPPDSA-N
XLogP5.95
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 53328750) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CON=C1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is ZPXAWFUGSVNSSR-DIBXZPPDSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-17-6-8-18(9-7-17)24(29)28(20-12-10-19(11-13-20)27-32-5)22-16-21(14-15-26(2,3)4)33-23(22)25(30)31/h16-18,20H,6-13H2,1-5H3,(H,30,31)/b27-19-.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 472.65 g/mol, XLogP of 5.95, 5 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-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 53328750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).