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

C11H13N3O3S — CID 64894203

IUPAC3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCc1sc(NC(=O)C(N)CC(=O)O)c(C#N)c1C
InChIInChI=1S/C11H13N3O3S/c1-5-6(2)18-11(7(5)4-12)14-10(17)8(13)3-9(15)16/h8H,3,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyHNCQIXCKRPDACJ-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.98
Rot. Bonds4

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

3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 64894203) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
PubChem CID64894203
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCc1sc(NC(=O)C(N)CC(=O)O)c(C#N)c1C
InChIInChI=1S/C11H13N3O3S/c1-5-6(2)18-11(7(5)4-12)14-10(17)8(13)3-9(15)16/h8H,3,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyHNCQIXCKRPDACJ-UHFFFAOYSA-N
XLogP0.98
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid (CID 64894203) is 3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid is Cc1sc(NC(=O)C(N)CC(=O)O)c(C#N)c1C.
What is the InChIKey of 3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is HNCQIXCKRPDACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-5-6(2)18-11(7(5)4-12)14-10(17)8(13)3-9(15)16/h8H,3,13H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid?
3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 267.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64894203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).