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

C22H30N2O4S — CID 56597565

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCNC(=O)CN(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C22H30N2O4S/c1-14-6-8-15(9-7-14)20(26)24(13-18(25)23-5)17-12-16(10-11-22(2,3)4)29-19(17)21(27)28/h12,14-15H,6-9,13H2,1-5H3,(H,23,25)(H,27,28)
InChIKeySXFAWCGBWREASC-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.75
Rot. Bonds5

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

5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 56597565) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID56597565
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCNC(=O)CN(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C22H30N2O4S/c1-14-6-8-15(9-7-14)20(26)24(13-18(25)23-5)17-12-16(10-11-22(2,3)4)29-19(17)21(27)28/h12,14-15H,6-9,13H2,1-5H3,(H,23,25)(H,27,28)
InChIKeySXFAWCGBWREASC-UHFFFAOYSA-N
XLogP3.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.75
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-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 56597565) is 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CNC(=O)CN(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is SXFAWCGBWREASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-14-6-8-15(9-7-14)20(26)24(13-18(25)23-5)17-12-16(10-11-22(2,3)4)29-19(17)21(27)28/h12,14-15H,6-9,13H2,1-5H3,(H,23,25)(H,27,28).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 418.56 g/mol, XLogP of 3.75, 5 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-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 56597565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).