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

C12H14N2O3S — CID 766685

IUPAC5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid
SMILESCc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C
InChIInChI=1S/C12H14N2O3S/c1-7-8(2)18-12(9(7)6-13)14-10(15)4-3-5-11(16)17/h3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyULZGAVWAWYNURC-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.43
Rot. Bonds5

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

5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid (PubChem CID 766685) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid
PubChem CID766685
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid
SMILESCc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C
InChIInChI=1S/C12H14N2O3S/c1-7-8(2)18-12(9(7)6-13)14-10(15)4-3-5-11(16)17/h3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyULZGAVWAWYNURC-UHFFFAOYSA-N
XLogP2.43
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)decanamide
CID 4289593
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-hydroxypentanamide
CID 79193048
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
2-(tert-butylamino)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 78908823
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide
CID 30659767
(3-cyano-4,5-dimethylthiophen-2-yl)urea
CID 130621892
5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3357191
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070
2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid
CID 43631857
3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 64894203
2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62820896

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid (CID 766685) is 5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid is Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C.
What is the InChIKey of 5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is ULZGAVWAWYNURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7-8(2)18-12(9(7)6-13)14-10(15)4-3-5-11(16)17/h3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid?
5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 766685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).