4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid

C13H16N2O3S — CID 103496468

IUPAC4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1sc(NC(=O)C(C)C(C)C(=O)O)c(C#N)c1C
InChIInChI=1S/C13H16N2O3S/c1-6(7(2)13(17)18)11(16)15-12-10(5-14)8(3)9(4)19-12/h6-7H,1-4H3,(H,15,16)(H,17,18)
InChIKeyNUKDUXQKTAKMNA-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.53
Rot. Bonds4

About 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid

4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496468) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496468
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1sc(NC(=O)C(C)C(C)C(=O)O)c(C#N)c1C
InChIInChI=1S/C13H16N2O3S/c1-6(7(2)13(17)18)11(16)15-12-10(5-14)8(3)9(4)19-12/h6-7H,1-4H3,(H,15,16)(H,17,18)
InChIKeyNUKDUXQKTAKMNA-UHFFFAOYSA-N
XLogP2.53
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
CID 42352885
3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 64894203
(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide
CID 61254808
(3-cyano-4,5-dimethylthiophen-2-yl)urea
CID 130621892
2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 61252850
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-hydroxypentanamide
CID 79193048
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide
CID 30659767
1-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)cyclopropane-1-carboxamide
CID 65464284
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-methyl-2-(methylamino)propanamide
CID 55122081
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide
CID 903532
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103496468) is 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid is Cc1sc(NC(=O)C(C)C(C)C(=O)O)c(C#N)c1C.
What is the InChIKey of 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is NUKDUXQKTAKMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-6(7(2)13(17)18)11(16)15-12-10(5-14)8(3)9(4)19-12/h6-7H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).