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

C25H31N3O3S — CID 70686101

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)c2ccncc2)CC1
InChIInChI=1S/C25H31N3O3S/c1-17-6-8-18(9-7-17)23(29)28(27(5)19-11-14-26-15-12-19)21-16-20(10-13-25(2,3)4)32-22(21)24(30)31/h11-12,14-18H,6-9H2,1-5H3,(H,30,31)
InChIKeyLKVSKJATYABJLS-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.45
Rot. Bonds5

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid (PubChem CID 70686101) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid
PubChem CID70686101
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)c2ccncc2)CC1
InChIInChI=1S/C25H31N3O3S/c1-17-6-8-18(9-7-17)23(29)28(27(5)19-11-14-26-15-12-19)21-16-20(10-13-25(2,3)4)32-22(21)24(30)31/h11-12,14-18H,6-9H2,1-5H3,(H,30,31)
InChIKeyLKVSKJATYABJLS-UHFFFAOYSA-N
XLogP5.45
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid (CID 70686101) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)c2ccncc2)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid?
The InChIKey is LKVSKJATYABJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-17-6-8-18(9-7-17)23(29)28(27(5)19-11-14-26-15-12-19)21-16-20(10-13-25(2,3)4)32-22(21)24(30)31/h11-12,14-18H,6-9H2,1-5H3,(H,30,31).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid has a molecular weight of 453.61 g/mol, XLogP of 5.45, 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-methylcyclohexanecarbonyl)-[methyl(pyridin-4-yl)amino]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70686101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).