4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid

C13H12ClNO2S — CID 6472708

IUPAC4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cc(C(=O)O)ccc2Cl)s1
InChIInChI=1S/C13H12ClNO2S/c1-8-2-4-10(18-8)7-15-12-6-9(13(16)17)3-5-11(12)14/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyFJQCASYODYFNMN-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.02
Rot. Bonds4

About 4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid

4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid (PubChem CID 6472708) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
PubChem CID6472708
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cc(C(=O)O)ccc2Cl)s1
InChIInChI=1S/C13H12ClNO2S/c1-8-2-4-10(18-8)7-15-12-6-9(13(16)17)3-5-11(12)14/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyFJQCASYODYFNMN-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid (CID 6472708) is 4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid is Cc1ccc(CNc2cc(C(=O)O)ccc2Cl)s1.
What is the InChIKey of 4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The InChIKey is FJQCASYODYFNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-8-2-4-10(18-8)7-15-12-6-9(13(16)17)3-5-11(12)14/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid has a molecular weight of 281.76 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 6472708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).