3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid

C15H16ClNO3S — CID 61037533

IUPAC3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCOc1ccc(Cl)cc1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C15H16ClNO3S/c1-20-13-5-4-11(16)7-10(13)9-17-12(8-15(18)19)14-3-2-6-21-14/h2-7,12,17H,8-9H2,1H3,(H,18,19)
InChIKeyZHLWFISNKAGOKT-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.72
Rot. Bonds7

About 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 61037533) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID61037533
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCOc1ccc(Cl)cc1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C15H16ClNO3S/c1-20-13-5-4-11(16)7-10(13)9-17-12(8-15(18)19)14-3-2-6-21-14/h2-7,12,17H,8-9H2,1H3,(H,18,19)
InChIKeyZHLWFISNKAGOKT-UHFFFAOYSA-N
XLogP3.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(5-chloro-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727756
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727594
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 104608478
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 166241104
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350859
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 61037533) is 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid is COc1ccc(Cl)cc1CNC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is ZHLWFISNKAGOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c1-20-13-5-4-11(16)7-10(13)9-17-12(8-15(18)19)14-3-2-6-21-14/h2-7,12,17H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 325.82 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 61037533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).