5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid

C24H34N2O4S — CID 66655005

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(=O)NC(C)C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C24H34N2O4S/c1-15(2)25-20(27)14-26(22(28)17-9-7-16(3)8-10-17)19-13-18(11-12-24(4,5)6)31-21(19)23(29)30/h13,15-17H,7-10,14H2,1-6H3,(H,25,27)(H,29,30)
InChIKeyVMUJZKPXWSGICJ-UHFFFAOYSA-N
MW446.61 g/mol
LogP4.53
Rot. Bonds6

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid (PubChem CID 66655005) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid
PubChem CID66655005
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(=O)NC(C)C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C24H34N2O4S/c1-15(2)25-20(27)14-26(22(28)17-9-7-16(3)8-10-17)19-13-18(11-12-24(4,5)6)31-21(19)23(29)30/h13,15-17H,7-10,14H2,1-6H3,(H,25,27)(H,29,30)
InChIKeyVMUJZKPXWSGICJ-UHFFFAOYSA-N
XLogP4.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid (CID 66655005) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(=O)NC(C)C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid?
The InChIKey is VMUJZKPXWSGICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-15(2)25-20(27)14-26(22(28)17-9-7-16(3)8-10-17)19-13-18(11-12-24(4,5)6)31-21(19)23(29)30/h13,15-17H,7-10,14H2,1-6H3,(H,25,27)(H,29,30).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid has a molecular weight of 446.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[2-oxo-2-(propan-2-ylamino)ethyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 66655005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).