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

C14H14ClNO2S — CID 55181040

IUPAC3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESCCN(Cc1cccs1)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-2-16(9-11-4-3-7-19-11)13-6-5-10(14(17)18)8-12(13)15/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyDEVJDBPBCHSRHJ-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.13
Rot. Bonds5

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

3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid (PubChem CID 55181040) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
PubChem CID55181040
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESCCN(Cc1cccs1)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-2-16(9-11-4-3-7-19-11)13-6-5-10(14(17)18)8-12(13)15/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyDEVJDBPBCHSRHJ-UHFFFAOYSA-N
XLogP4.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 63087220
4-(bromomethyl)-2-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline
CID 107081319
2-chloro-4-(chloromethyl)-N-ethyl-N-(thiophen-2-ylmethyl)aniline
CID 81152269
4-amino-3-[ethyl(thiophen-2-ylmethyl)amino]benzamide
CID 55190702
3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 82801404
3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 81152000
4-chloro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238130
4-chloro-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801917
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
2-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]benzaldehyde
CID 61436638
4-[ethyl(thiophen-2-ylmethyl)amino]-3-fluorobenzenecarbothioamide
CID 61437463
3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 63293665

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid (CID 55181040) is 3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid is CCN(Cc1cccs1)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid?
The InChIKey is DEVJDBPBCHSRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-2-16(9-11-4-3-7-19-11)13-6-5-10(14(17)18)8-12(13)15/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid?
3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid has a molecular weight of 295.79 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 55181040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).