3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

C15H12N2O3S — CID 61382547

IUPAC3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESCc1cnc(SCc2c(C(=O)O)oc3ccccc23)nc1
InChIInChI=1S/C15H12N2O3S/c1-9-6-16-15(17-7-9)21-8-11-10-4-2-3-5-12(10)20-13(11)14(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyZAZBKNPGHSIWIN-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.52
Rot. Bonds4

About 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 61382547) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
PubChem CID61382547
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESCc1cnc(SCc2c(C(=O)O)oc3ccccc23)nc1
InChIInChI=1S/C15H12N2O3S/c1-9-6-16-15(17-7-9)21-8-11-10-4-2-3-5-12(10)20-13(11)14(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyZAZBKNPGHSIWIN-UHFFFAOYSA-N
XLogP3.52
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (CID 61382547) is 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is Cc1cnc(SCc2c(C(=O)O)oc3ccccc23)nc1.
What is the InChIKey of 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is ZAZBKNPGHSIWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-9-6-16-15(17-7-9)21-8-11-10-4-2-3-5-12(10)20-13(11)14(18)19/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 61382547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).