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

C23H32N2O4S — CID 56597564

IUPAC3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(=O)N(C)C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C23H32N2O4S/c1-15-7-9-16(10-8-15)21(27)25(14-19(26)24(5)6)18-13-17(11-12-23(2,3)4)30-20(18)22(28)29/h13,15-16H,7-10,14H2,1-6H3,(H,28,29)
InChIKeyVUPWDNNPJBKKGZ-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.09
Rot. Bonds5

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

3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 56597564) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID56597564
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(=O)N(C)C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C23H32N2O4S/c1-15-7-9-16(10-8-15)21(27)25(14-19(26)24(5)6)18-13-17(11-12-23(2,3)4)30-20(18)22(28)29/h13,15-16H,7-10,14H2,1-6H3,(H,28,29)
InChIKeyVUPWDNNPJBKKGZ-UHFFFAOYSA-N
XLogP4.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.09
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 3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 56597564) is 3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(=O)N(C)C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.
What is the InChIKey of 3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is VUPWDNNPJBKKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-15-7-9-16(10-8-15)21(27)25(14-19(26)24(5)6)18-13-17(11-12-23(2,3)4)30-20(18)22(28)29/h13,15-16H,7-10,14H2,1-6H3,(H,28,29).
What are the key properties of 3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 432.59 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 56597564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).