3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid

C14H15NO2S — CID 107112043

IUPAC3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1N(C)Cc1cccs1
InChIInChI=1S/C14H15NO2S/c1-10-5-3-7-12(14(16)17)13(10)15(2)9-11-6-4-8-18-11/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeySTEVYPFZGFETRZ-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.39
Rot. Bonds4

About 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid

3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid (PubChem CID 107112043) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
PubChem CID107112043
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1N(C)Cc1cccs1
InChIInChI=1S/C14H15NO2S/c1-10-5-3-7-12(14(16)17)13(10)15(2)9-11-6-4-8-18-11/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeySTEVYPFZGFETRZ-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 62945920
3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
CID 107190089
2-methyl-5-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238133
3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid
CID 115935277
1-(2,3-dimethylphenyl)-3-thiophen-2-ylpropan-1-one
CID 114973203
4-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 79487821
3-amino-N,2-dimethyl-N-(thiophen-2-ylmethyl)benzamide
CID 43527192
2-thiophen-2-ylethyl 2-fluoro-3-methylbenzoate
CID 80712277
2-iodo-N,3-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 103722067
3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76936139
3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 82801404
6-[methyl(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid
CID 66456809

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid (CID 107112043) is 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid is Cc1cccc(C(=O)O)c1N(C)Cc1cccs1.
What is the InChIKey of 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
The InChIKey is STEVYPFZGFETRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10-5-3-7-12(14(16)17)13(10)15(2)9-11-6-4-8-18-11/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 107112043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).