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

C13H13NO2S — CID 916577

IUPAC3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C13H13NO2S/c1-9-5-6-12(17-9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyPMNTXRWWXFDZFS-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.37
Rot. Bonds4

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

3-[(5-methylthiophen-2-yl)methylamino]benzoic acid (PubChem CID 916577) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
PubChem CID916577
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C13H13NO2S/c1-9-5-6-12(17-9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyPMNTXRWWXFDZFS-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid (CID 916577) is 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid is Cc1ccc(CNc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The InChIKey is PMNTXRWWXFDZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-5-6-12(17-9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
3-[(5-methylthiophen-2-yl)methylamino]benzoic acid has a molecular weight of 247.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 916577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).