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

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid (PubChem CID 66850033) has the molecular formula C27H34N4O6S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name	5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
PubChem CID	66850033
Molecular Formula	C27H34N4O6S2
Molecular Weight	574.73 g/mol
Exact Mass	574.19
IUPAC Name	5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
SMILES	CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(S(=O)(=O)c3cnc(=O)[nH]c3)C2)CC1
InChI	InChI=1S/C27H34N4O6S2/c1-17-5-7-18(8-6-17)24(32)31(22-13-20(9-11-27(2,3)4)38-23(22)25(33)34)19-10-12-30(16-19)39(36,37)21-14-28-26(35)29-15-21/h13-15,17-19H,5-8,10,12,16H2,1-4H3,(H,33,34)(H,28,29,35)
InChIKey	UZKDGYAIGYRCLF-UHFFFAOYSA-N
XLogP	3.55
TPSA	140.74 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid (CID 66850033) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(S(=O)(=O)c3cnc(=O)[nH]c3)C2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is UZKDGYAIGYRCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6S2/c1-17-5-7-18(8-6-17)24(32)31(22-13-20(9-11-27(2,3)4)38-23(22)25(33)34)19-10-12-30(16-19)39(36,37)21-14-28-26(35)29-15-21/h13-15,17-19H,5-8,10,12,16H2,1-4H3,(H,33,34)(H,28,29,35).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 574.73 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidin-3-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 66850033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).