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

C17H12N2O3S — CID 7120054

IUPAC3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1
InChIInChI=1S/C17H12N2O3S/c1-21-11-6-4-5-10(9-11)19-16(20)15-14(18-17(19)23)12-7-2-3-8-13(12)22-15/h2-9H,1H3,(H,18,23)
InChIKeyLCEBTOIPUNAZDP-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.80
Rot. Bonds2

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

3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 7120054) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID7120054
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1
InChIInChI=1S/C17H12N2O3S/c1-21-11-6-4-5-10(9-11)19-16(20)15-14(18-17(19)23)12-7-2-3-8-13(12)22-15/h2-9H,1H3,(H,18,23)
InChIKeyLCEBTOIPUNAZDP-UHFFFAOYSA-N
XLogP3.80
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 7120054) is 3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one is COc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is LCEBTOIPUNAZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c1-21-11-6-4-5-10(9-11)19-16(20)15-14(18-17(19)23)12-7-2-3-8-13(12)22-15/h2-9H,1H3,(H,18,23).
What are the key properties of 3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 324.36 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7120054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).