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

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Related Compounds

4-((3-Cyano-4,5-dimethylthiophen-2-yl)amino)-4-oxobutanoic acid
CID 785020
N-(3-cyano-4,5-dimethyl-2-thienyl)-2-morpholinoacetamide
CID 2816626
2-(azepan-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 4484758
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7520828
(2S)-1-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]pyrrolidine-2-carboxylic acid
CID 121860221
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914916
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide
CID 107485115
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetamide
CID 109968047
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide
CID 111672683
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 1454951
N-(3-cyano-4,5-dimethyl-2-thienyl)-2-(1-pyrrolidinyl)acetamide
CID 2816739
Ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate
CID 20885081

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).