3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one

C16H14N2O3S — CID 76845238

IUPAC3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCOc1ccc(OC)c(N2C(=O)C3C=CC=CC3=NC2=S)c1
InChIInChI=1S/C16H14N2O3S/c1-20-10-7-8-14(21-2)13(9-10)18-15(19)11-5-3-4-6-12(11)17-16(18)22/h3-9,11H,1-2H3
InChIKeyNVTMFSYQCZZNSB-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.52
Rot. Bonds3

About 3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one

3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 76845238) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID76845238
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCOc1ccc(OC)c(N2C(=O)C3C=CC=CC3=NC2=S)c1
InChIInChI=1S/C16H14N2O3S/c1-20-10-7-8-14(21-2)13(9-10)18-15(19)11-5-3-4-6-12(11)17-16(18)22/h3-9,11H,1-2H3
InChIKeyNVTMFSYQCZZNSB-UHFFFAOYSA-N
XLogP2.52
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
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-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one (CID 76845238) is 3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one is COc1ccc(OC)c(N2C(=O)C3C=CC=CC3=NC2=S)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is NVTMFSYQCZZNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-20-10-7-8-14(21-2)13(9-10)18-15(19)11-5-3-4-6-12(11)17-16(18)22/h3-9,11H,1-2H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one?
3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 314.37 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 76845238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).