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

C11H12N2O3S — CID 785020

IUPAC4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCc1sc(NC(=O)CCC(=O)O)c(C#N)c1C
InChIInChI=1S/C11H12N2O3S/c1-6-7(2)17-11(8(6)5-12)13-9(14)3-4-10(15)16/h3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYSVMBAUTLAEPIK-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.04
Rot. Bonds4

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

4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 785020) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
PubChem CID785020
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCc1sc(NC(=O)CCC(=O)O)c(C#N)c1C
InChIInChI=1S/C11H12N2O3S/c1-6-7(2)17-11(8(6)5-12)13-9(14)3-4-10(15)16/h3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYSVMBAUTLAEPIK-UHFFFAOYSA-N
XLogP2.04
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid (CID 785020) is 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid is Cc1sc(NC(=O)CCC(=O)O)c(C#N)c1C.
What is the InChIKey of 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is YSVMBAUTLAEPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-6-7(2)17-11(8(6)5-12)13-9(14)3-4-10(15)16/h3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid?
4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 252.29 g/mol, XLogP of 2.04, 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]-4-oxobutanoic acid is sourced from PubChem (CID 785020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).