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

C25H34N2O4S — CID 56597568

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(=O)N2CCCC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C25H34N2O4S/c1-17-7-9-18(10-8-17)23(29)27(16-21(28)26-13-5-6-14-26)20-15-19(11-12-25(2,3)4)32-22(20)24(30)31/h15,17-18H,5-10,13-14,16H2,1-4H3,(H,30,31)
InChIKeyFWHCHEWNFHQYBX-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.63
Rot. Bonds5

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid (PubChem CID 56597568) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid
PubChem CID56597568
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(=O)N2CCCC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C25H34N2O4S/c1-17-7-9-18(10-8-17)23(29)27(16-21(28)26-13-5-6-14-26)20-15-19(11-12-25(2,3)4)32-22(20)24(30)31/h15,17-18H,5-10,13-14,16H2,1-4H3,(H,30,31)
InChIKeyFWHCHEWNFHQYBX-UHFFFAOYSA-N
XLogP4.63
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
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-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid (CID 56597568) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(=O)N2CCCC2)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-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid?
The InChIKey is FWHCHEWNFHQYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-17-7-9-18(10-8-17)23(29)27(16-21(28)26-13-5-6-14-26)20-15-19(11-12-25(2,3)4)32-22(20)24(30)31/h15,17-18H,5-10,13-14,16H2,1-4H3,(H,30,31).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid has a molecular weight of 458.62 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 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-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 56597568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).