2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid

C14H19N3O3S — CID 62820896

IUPAC2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCc1sc(NC(=O)CN(C)C(C)(C)C(=O)O)c(C#N)c1C
InChIInChI=1S/C14H19N3O3S/c1-8-9(2)21-12(10(8)6-15)16-11(18)7-17(5)14(3,4)13(19)20/h7H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyFJBGNBLNSLCCQJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.97
Rot. Bonds5

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

2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid (PubChem CID 62820896) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
PubChem CID62820896
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCc1sc(NC(=O)CN(C)C(C)(C)C(=O)O)c(C#N)c1C
InChIInChI=1S/C14H19N3O3S/c1-8-9(2)21-12(10(8)6-15)16-11(18)7-17(5)14(3,4)13(19)20/h7H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyFJBGNBLNSLCCQJ-UHFFFAOYSA-N
XLogP1.97
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid (CID 62820896) is 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid is Cc1sc(NC(=O)CN(C)C(C)(C)C(=O)O)c(C#N)c1C.
What is the InChIKey of 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is FJBGNBLNSLCCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-8-9(2)21-12(10(8)6-15)16-11(18)7-17(5)14(3,4)13(19)20/h7H2,1-5H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62820896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).