3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

C14H10N2O4S — CID 28981920

IUPAC3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSc1nccc(=O)[nH]1
InChIInChI=1S/C14H10N2O4S/c17-11-5-6-15-14(16-11)21-7-9-8-3-1-2-4-10(8)20-12(9)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17)
InChIKeySITGGWISEFDAKJ-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.51
Rot. Bonds4

About 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 28981920) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
PubChem CID28981920
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSc1nccc(=O)[nH]1
InChIInChI=1S/C14H10N2O4S/c17-11-5-6-15-14(16-11)21-7-9-8-3-1-2-4-10(8)20-12(9)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17)
InChIKeySITGGWISEFDAKJ-UHFFFAOYSA-N
XLogP2.51
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (CID 28981920) is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CSc1nccc(=O)[nH]1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is SITGGWISEFDAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-11-5-6-15-14(16-11)21-7-9-8-3-1-2-4-10(8)20-12(9)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 28981920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).