6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one

C19H20N2O4S — CID 78253290

IUPAC6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCOC1=CC2=NC(=S)N(CCc3ccc(OC)cc3)C(=O)C2C=C1OC
InChIInChI=1S/C19H20N2O4S/c1-23-13-6-4-12(5-7-13)8-9-21-18(22)14-10-16(24-2)17(25-3)11-15(14)20-19(21)26/h4-7,10-11,14H,8-9H2,1-3H3
InChIKeyCTLYEMSRZFPBBE-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.50
Rot. Bonds6

About 6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one

6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78253290) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78253290
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCOC1=CC2=NC(=S)N(CCc3ccc(OC)cc3)C(=O)C2C=C1OC
InChIInChI=1S/C19H20N2O4S/c1-23-13-6-4-12(5-7-13)8-9-21-18(22)14-10-16(24-2)17(25-3)11-15(14)20-19(21)26/h4-7,10-11,14H,8-9H2,1-3H3
InChIKeyCTLYEMSRZFPBBE-UHFFFAOYSA-N
XLogP2.50
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
CID 78340370
N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78375306
6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione
CID 74531825
methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 78245643
3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341963
methyl 3-[1-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
CID 42943434
(5R)-5-benzyl-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
CID 11674231
3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 75189623
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
CID 7212632
3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515213
1-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroquinoxalin-2-one
CID 65446883
(1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
CID 178186612

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one (CID 78253290) is 6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one is COC1=CC2=NC(=S)N(CCc3ccc(OC)cc3)C(=O)C2C=C1OC.
What is the InChIKey of 6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is CTLYEMSRZFPBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-23-13-6-4-12(5-7-13)8-9-21-18(22)14-10-16(24-2)17(25-3)11-15(14)20-19(21)26/h4-7,10-11,14H,8-9H2,1-3H3.
What are the key properties of 6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one?
6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 372.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78253290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).