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'}

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Related Compounds

3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275
1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 88967852
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-phenylacetamide
CID 20900412
3-benzyl-6-methoxy-1,3-benzoxazine-2,4-dione
CID 131857932
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 18591039
N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
N-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215319
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3613177
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361

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).