4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid

C14H15NO2S — CID 6492093

IUPAC4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cc(C(=O)O)ccc2C)s1
InChIInChI=1S/C14H15NO2S/c1-9-3-5-11(14(16)17)7-13(9)15-8-12-6-4-10(2)18-12/h3-7,15H,8H2,1-2H3,(H,16,17)
InChIKeyWQGYPZFFTVMXHY-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.68
Rot. Bonds4

About 4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid

4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid (PubChem CID 6492093) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
PubChem CID6492093
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cc(C(=O)O)ccc2C)s1
InChIInChI=1S/C14H15NO2S/c1-9-3-5-11(14(16)17)7-13(9)15-8-12-6-4-10(2)18-12/h3-7,15H,8H2,1-2H3,(H,16,17)
InChIKeyWQGYPZFFTVMXHY-UHFFFAOYSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(Thiophen-2-ylmethyl)-amino]-benzoic acid
CID 744861
2-(Thiophene-2-amido)benzoic acid
CID 643302
4-Methyl-3-[(thiophen-2-ylcarbonyl)amino]benzoic acid
CID 743768
2-(N-methylthiophene-2-amido)benzoic acid
CID 750789
2-(thiophen-3-ylmethylamino)benzoic Acid
CID 1939718
(Z)-3-(3-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1584557
3-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1632310
4-Oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carboxylic acid
CID 50941753
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-[4-(hydroxymethyl)phenyl]thiophene-2-carboxamide
CID 59761424
4-Chloro-3-[(2-thienylmethyl)amino]benzoic acid
CID 6471593
2-[(2-Thienylmethyl)amino]benzoic acid
CID 6472859
4-{[2-(Thiophen-2-yl)ethyl]amino}benzoic acid
CID 13079685

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid (CID 6492093) is 4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid is Cc1ccc(CNc2cc(C(=O)O)ccc2C)s1.
What is the InChIKey of 4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The InChIKey is WQGYPZFFTVMXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-3-5-11(14(16)17)7-13(9)15-8-12-6-4-10(2)18-12/h3-7,15H,8H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 6492093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).