4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid

C15H14ClNO2S — CID 63513805

IUPAC4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C15H14ClNO2S/c16-11-1-4-13(15(18)19)14(7-11)17(12-2-3-12)8-10-5-6-20-9-10/h1,4-7,9,12H,2-3,8H2,(H,18,19)
InChIKeyKOPGTJSZEBYWKT-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.27
Rot. Bonds5

About 4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid

4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid (PubChem CID 63513805) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
PubChem CID63513805
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C15H14ClNO2S/c16-11-1-4-13(15(18)19)14(7-11)17(12-2-3-12)8-10-5-6-20-9-10/h1,4-7,9,12H,2-3,8H2,(H,18,19)
InChIKeyKOPGTJSZEBYWKT-UHFFFAOYSA-N
XLogP4.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
CID 61434471
6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid
CID 63380172
5-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944740
2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61438876
4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61434422
N-cyclopropyl-N-(thiophen-3-ylmethyl)carbamoyl chloride
CID 79887165
4-chloro-2-[cyclopropyl(methyl)amino]benzoic acid
CID 63081321
1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 63533701
3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 104838873
2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81147081
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol
CID 61434878
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 61434320

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid (CID 63513805) is 4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid is O=C(O)c1ccc(Cl)cc1N(Cc1ccsc1)C1CC1.
What is the InChIKey of 4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
The InChIKey is KOPGTJSZEBYWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-11-1-4-13(15(18)19)14(7-11)17(12-2-3-12)8-10-5-6-20-9-10/h1,4-7,9,12H,2-3,8H2,(H,18,19).
What are the key properties of 4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid has a molecular weight of 307.80 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 63513805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).