3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C18H18N2O3S — CID 4775907

IUPAC3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(C(C)n2c(=S)[nH]c3ccccc3c2=O)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-11(12-8-9-15(22-2)16(10-12)23-3)20-17(21)13-6-4-5-7-14(13)19-18(20)24/h4-11H,1-3H3,(H,19,24)
InChIKeyGVPUVVKEOLFUIC-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.69
Rot. Bonds4

About 3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4775907) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4775907
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(C(C)n2c(=S)[nH]c3ccccc3c2=O)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-11(12-8-9-15(22-2)16(10-12)23-3)20-17(21)13-6-4-5-7-14(13)19-18(20)24/h4-11H,1-3H3,(H,19,24)
InChIKeyGVPUVVKEOLFUIC-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 4775907) is 3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(C(C)n2c(=S)[nH]c3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is GVPUVVKEOLFUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11(12-8-9-15(22-2)16(10-12)23-3)20-17(21)13-6-4-5-7-14(13)19-18(20)24/h4-11H,1-3H3,(H,19,24).
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[1-(3,4-dimethoxyphenyl)ethyl]-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 3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4775907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).