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

C18H14N2O2S — CID 7120055

IUPAC3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1C
InChIInChI=1S/C18H14N2O2S/c1-10-7-8-12(9-11(10)2)20-17(21)16-15(19-18(20)23)13-5-3-4-6-14(13)22-16/h3-9H,1-2H3,(H,19,23)
InChIKeyZCGNSWYINYFWDO-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.41
Rot. Bonds1

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

3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 7120055) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID7120055
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1C
InChIInChI=1S/C18H14N2O2S/c1-10-7-8-12(9-11(10)2)20-17(21)16-15(19-18(20)23)13-5-3-4-6-14(13)22-16/h3-9H,1-2H3,(H,19,23)
InChIKeyZCGNSWYINYFWDO-UHFFFAOYSA-N
XLogP4.41
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 7120055) is 3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is ZCGNSWYINYFWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-10-7-8-12(9-11(10)2)20-17(21)16-15(19-18(20)23)13-5-3-4-6-14(13)22-16/h3-9H,1-2H3,(H,19,23).
What are the key properties of 3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 322.39 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7120055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).