3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid

C12H9Cl2NO2S — CID 54757812

IUPAC3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2NO2S/c13-8-2-1-7(5-9(8)14)6-15-10-3-4-18-11(10)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyOIDVJIZMEHXBHC-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.37
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid

3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid (PubChem CID 54757812) has the molecular formula C12H9Cl2NO2S and a molecular weight of 302.18 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid
PubChem CID54757812
Molecular FormulaC12H9Cl2NO2S
Molecular Weight302.18 g/mol
Exact Mass300.97
IUPAC Name3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2NO2S/c13-8-2-1-7(5-9(8)14)6-15-10-3-4-18-11(10)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyOIDVJIZMEHXBHC-UHFFFAOYSA-N
XLogP4.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic 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

1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone
CID 80529728
methyl 3-[(3,4-dichlorophenyl)methylsulfamoyl]thiophene-2-carboxylate
CID 5017680
2-[(3,4-dichlorophenyl)methylamino]oxyacetic acid
CID 23499557
2-[2-[(3,4-dichlorophenyl)methylamino]phenyl]acetamide
CID 43738436
3-(pyridin-4-ylmethylamino)thiophene-2-carboxamide
CID 91071106
N-[(3,4-dichlorophenyl)methyl]-2,4,5-trifluoroaniline
CID 63476489
3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103247413
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
N-[(3,4-dichlorophenyl)methyl]-2,4-dimethoxyaniline
CID 28537972
methyl 3-[(4-methoxyphenyl)methylamino]thiophene-2-carboxylate
CID 59702062
3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103267146
3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 114256104

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid (CID 54757812) is 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid is O=C(O)c1sccc1NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid?
The InChIKey is OIDVJIZMEHXBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S/c13-8-2-1-7(5-9(8)14)6-15-10-3-4-18-11(10)12(16)17/h1-5,15H,6H2,(H,16,17).
What are the key properties of 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid?
3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid has a molecular weight of 302.18 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 54757812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).