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

C13H13NO2S — CID 6492092

IUPAC2-[(5-methylthiophen-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2ccccc2C(=O)O)s1
InChIInChI=1S/C13H13NO2S/c1-9-6-7-10(17-9)8-14-12-5-3-2-4-11(12)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyWSDPHIKQTZXFMK-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.37
Rot. Bonds4

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

2-[(5-methylthiophen-2-yl)methylamino]benzoic acid (PubChem CID 6492092) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methylamino]benzoic acid
PubChem CID6492092
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-[(5-methylthiophen-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2ccccc2C(=O)O)s1
InChIInChI=1S/C13H13NO2S/c1-9-6-7-10(17-9)8-14-12-5-3-2-4-11(12)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyWSDPHIKQTZXFMK-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 2-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methylamino]benzoic acid (CID 6492092) is 2-[(5-methylthiophen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methylamino]benzoic acid is Cc1ccc(CNc2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The InChIKey is WSDPHIKQTZXFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-6-7-10(17-9)8-14-12-5-3-2-4-11(12)13(15)16/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 2-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
2-[(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 2-[(5-methylthiophen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 6492092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).