2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid

C15H14ClNO3S — CID 142275262

IUPAC2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid
SMILESCNC(Cc1cccc(Cl)c1)(C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C15H14ClNO3S/c1-17-15(14(19)20,13(18)12-6-3-7-21-12)9-10-4-2-5-11(16)8-10/h2-8,17H,9H2,1H3,(H,19,20)
InChIKeyHGZYXAZFTKTEQV-UHFFFAOYSA-N
MW323.80 g/mol
LogP2.87
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid

2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid (PubChem CID 142275262) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid
PubChem CID142275262
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid
SMILESCNC(Cc1cccc(Cl)c1)(C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C15H14ClNO3S/c1-17-15(14(19)20,13(18)12-6-3-7-21-12)9-10-4-2-5-11(16)8-10/h2-8,17H,9H2,1H3,(H,19,20)
InChIKeyHGZYXAZFTKTEQV-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid (CID 142275262) is 2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid is CNC(Cc1cccc(Cl)c1)(C(=O)O)C(=O)c1cccs1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid?
The InChIKey is HGZYXAZFTKTEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-17-15(14(19)20,13(18)12-6-3-7-21-12)9-10-4-2-5-11(16)8-10/h2-8,17H,9H2,1H3,(H,19,20).
What are the key properties of 2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid?
2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid has a molecular weight of 323.80 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-2-(methylamino)-3-oxo-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 142275262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).