3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

C14H12N2O3S — CID 61384802

IUPAC3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESCn1cc(SCc2c(C(=O)O)oc3ccccc23)cn1
InChIInChI=1S/C14H12N2O3S/c1-16-7-9(6-15-16)20-8-11-10-4-2-3-5-12(10)19-13(11)14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyVZGIVRXXMAAHIW-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.16
Rot. Bonds4

About 3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 61384802) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
PubChem CID61384802
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESCn1cc(SCc2c(C(=O)O)oc3ccccc23)cn1
InChIInChI=1S/C14H12N2O3S/c1-16-7-9(6-15-16)20-8-11-10-4-2-3-5-12(10)19-13(11)14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyVZGIVRXXMAAHIW-UHFFFAOYSA-N
XLogP3.16
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (CID 61384802) is 3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is Cn1cc(SCc2c(C(=O)O)oc3ccccc23)cn1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is VZGIVRXXMAAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-16-7-9(6-15-16)20-8-11-10-4-2-3-5-12(10)19-13(11)14(17)18/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 61384802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).