3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid

C13H12ClNO2S — CID 63087825

IUPAC3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1Cl)c1ccsc1
InChIInChI=1S/C13H12ClNO2S/c1-8(10-4-5-18-7-10)15-12-3-2-9(13(16)17)6-11(12)14/h2-8,15H,1H3,(H,16,17)
InChIKeyNAYPAUNWBKWTEY-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.27
Rot. Bonds4

About 3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid

3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid (PubChem CID 63087825) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
PubChem CID63087825
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1Cl)c1ccsc1
InChIInChI=1S/C13H12ClNO2S/c1-8(10-4-5-18-7-10)15-12-3-2-9(13(16)17)6-11(12)14/h2-8,15H,1H3,(H,16,17)
InChIKeyNAYPAUNWBKWTEY-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
4-bromo-2-chloro-N-(1-thiophen-3-ylethyl)aniline
CID 63423180
methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate
CID 62090505
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid
CID 55182379
3-amino-N,N-dimethyl-4-(1-thiophen-3-ylethylamino)benzamide
CID 82990216
3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid
CID 63086633
4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 107814140
5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
CID 62844063
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
4-chloro-1-N-(1-thiophen-3-ylethyl)benzene-1,2-diamine
CID 62840811
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid (CID 63087825) is 3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid is CC(Nc1ccc(C(=O)O)cc1Cl)c1ccsc1.
What is the InChIKey of 3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid?
The InChIKey is NAYPAUNWBKWTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-8(10-4-5-18-7-10)15-12-3-2-9(13(16)17)6-11(12)14/h2-8,15H,1H3,(H,16,17).
What are the key properties of 3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid?
3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid has a molecular weight of 281.76 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid is sourced from PubChem (CID 63087825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).