4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid

C12H10ClNO2S — CID 6471593

IUPAC4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2cccs2)c1
InChIInChI=1S/C12H10ClNO2S/c13-10-4-3-8(12(15)16)6-11(10)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16)
InChIKeyGAQBFHCVQQXSMW-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.71
Rot. Bonds4

About 4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid

4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid (PubChem CID 6471593) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid
PubChem CID6471593
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2cccs2)c1
InChIInChI=1S/C12H10ClNO2S/c13-10-4-3-8(12(15)16)6-11(10)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16)
InChIKeyGAQBFHCVQQXSMW-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid (CID 6471593) is 4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(Cl)c(NCc2cccs2)c1.
What is the InChIKey of 4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid?
The InChIKey is GAQBFHCVQQXSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c13-10-4-3-8(12(15)16)6-11(10)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16).
What are the key properties of 4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid?
4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid has a molecular weight of 267.74 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(thiophen-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 6471593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).