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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Related Compounds

1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide
CID 24870624
(1S,2S,6S,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306131
(1R,2R,6R,7R)-4-(2,5-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98762580
(1R,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11893667
3-amino-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 82159648
(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98477124
1-(2,5-dimethoxyphenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64956799
1-(2,5-dimethoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 117014225
(1R,8R,9S,13R)-11-(2,5-dimethoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124775735
[(3R,4R)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306160
[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306170
(3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 1116042

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).