6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one

C18H18N2O3S — CID 4889991

IUPAC6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(C(C)c3ccccc3)c(=O)c2cc1OC
InChIInChI=1S/C18H18N2O3S/c1-11(12-7-5-4-6-8-12)20-17(21)13-9-15(22-2)16(23-3)10-14(13)19-18(20)24/h4-11H,1-3H3,(H,19,24)
InChIKeyCJZGGANMCJFTOT-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.69
Rot. Bonds4

About 6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one

6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4889991) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4889991
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(C(C)c3ccccc3)c(=O)c2cc1OC
InChIInChI=1S/C18H18N2O3S/c1-11(12-7-5-4-6-8-12)20-17(21)13-9-15(22-2)16(23-3)10-14(13)19-18(20)24/h4-11H,1-3H3,(H,19,24)
InChIKeyCJZGGANMCJFTOT-UHFFFAOYSA-N
XLogP3.69
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.69
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-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4775907
3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17021441
2,6-bis[(1S)-1-phenylethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1226046
3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 866383
6-[(1S)-1-phenylethyl]benzo[d][2]benzazepine-5,7-dione
CID 12914074
3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43372394
3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43396381
3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 5068573
4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(1-phenylethyl)benzamide
CID 50793231
6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one
CID 15430356
3-(2-anilinoethyl)-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 66502564
6-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 87203073

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4889991) is 6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one is COc1cc2[nH]c(=S)n(C(C)c3ccccc3)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is CJZGGANMCJFTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11(12-7-5-4-6-8-12)20-17(21)13-9-15(22-2)16(23-3)10-14(13)19-18(20)24/h4-11H,1-3H3,(H,19,24).
What are the key properties of 6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 342.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4889991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).