3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

C18H14N2O3S — CID 2150405

IUPAC3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C18H14N2O3S/c1-22-12-8-6-11(7-9-12)10-20-17(21)16-15(19-18(20)24)13-4-2-3-5-14(13)23-16/h2-9H,10H2,1H3,(H,19,24)
InChIKeyWGINJFBCUUKZAH-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.86
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 2150405) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID2150405
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C18H14N2O3S/c1-22-12-8-6-11(7-9-12)10-20-17(21)16-15(19-18(20)24)13-4-2-3-5-14(13)23-16/h2-9H,10H2,1H3,(H,19,24)
InChIKeyWGINJFBCUUKZAH-UHFFFAOYSA-N
XLogP3.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 2150405) is 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one is COc1ccc(Cn2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is WGINJFBCUUKZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-22-12-8-6-11(7-9-12)10-20-17(21)16-15(19-18(20)24)13-4-2-3-5-14(13)23-16/h2-9H,10H2,1H3,(H,19,24).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 338.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2150405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).