2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

C18H12N2O3S — CID 135418925

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C18H12N2O3S/c21-14(16-9-11-5-1-4-8-15(11)23-16)10-24-18-19-13-7-3-2-6-12(13)17(22)20-18/h1-9H,10H2,(H,19,20,22)
InChIKeyWREXXVBJCLSNOB-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.64
Rot. Bonds4

About 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135418925) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135418925
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C18H12N2O3S/c21-14(16-9-11-5-1-4-8-15(11)23-16)10-24-18-19-13-7-3-2-6-12(13)17(22)20-18/h1-9H,10H2,(H,19,20,22)
InChIKeyWREXXVBJCLSNOB-UHFFFAOYSA-N
XLogP3.64
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (CID 135418925) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)[nH]1)c1cc2ccccc2o1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is WREXXVBJCLSNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c21-14(16-9-11-5-1-4-8-15(11)23-16)10-24-18-19-13-7-3-2-6-12(13)17(22)20-18/h1-9H,10H2,(H,19,20,22).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 336.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135418925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).