4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid

C10H13NO3S — CID 2811524

IUPAC4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid
SMILESCc1ccsc1CNC(=O)CCC(=O)O
InChIInChI=1S/C10H13NO3S/c1-7-4-5-15-8(7)6-11-9(12)2-3-10(13)14/h4-5H,2-3,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyYTZDJWXZPIYUGQ-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.54
Rot. Bonds5

About 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid

4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid (PubChem CID 2811524) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid
PubChem CID2811524
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid
SMILESCc1ccsc1CNC(=O)CCC(=O)O
InChIInChI=1S/C10H13NO3S/c1-7-4-5-15-8(7)6-11-9(12)2-3-10(13)14/h4-5H,2-3,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyYTZDJWXZPIYUGQ-UHFFFAOYSA-N
XLogP1.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic 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 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid (CID 2811524) is 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid is Cc1ccsc1CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is YTZDJWXZPIYUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7-4-5-15-8(7)6-11-9(12)2-3-10(13)14/h4-5H,2-3,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid?
4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 2811524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).