4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid

C15H17NO2S — CID 81282547

IUPAC4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid
SMILESCCc1ccsc1CNc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C15H17NO2S/c1-3-11-6-7-19-14(11)9-16-12-4-5-13(15(17)18)10(2)8-12/h4-8,16H,3,9H2,1-2H3,(H,17,18)
InChIKeyRDYCYLCYUQUXGW-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.93
Rot. Bonds5

About 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid

4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid (PubChem CID 81282547) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid
PubChem CID81282547
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid
SMILESCCc1ccsc1CNc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C15H17NO2S/c1-3-11-6-7-19-14(11)9-16-12-4-5-13(15(17)18)10(2)8-12/h4-8,16H,3,9H2,1-2H3,(H,17,18)
InChIKeyRDYCYLCYUQUXGW-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-ethylthiophen-2-yl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 81244415
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
3-chloro-2-[(3-ethylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
CID 107062834
4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 115367671
1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749458
2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
CID 106329957
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
CID 115455537
2-methyl-4-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419253
2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 81282204
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid (CID 81282547) is 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid is CCc1ccsc1CNc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid?
The InChIKey is RDYCYLCYUQUXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-3-11-6-7-19-14(11)9-16-12-4-5-13(15(17)18)10(2)8-12/h4-8,16H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid?
4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 81282547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).