3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one

C21H15N3O4S — CID 7963162

IUPAC3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one
SMILESCOc1ccccc1-n1c(Sc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C21H15N3O4S/c1-28-18-12-6-4-10-16(18)23-20(25)14-8-2-3-9-15(14)22-21(23)29-19-13-7-5-11-17(19)24(26)27/h2-13H,1H3
InChIKeyBGBINDUDUOMEMW-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.45
Rot. Bonds5

About 3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one

3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one (PubChem CID 7963162) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one
PubChem CID7963162
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one
SMILESCOc1ccccc1-n1c(Sc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C21H15N3O4S/c1-28-18-12-6-4-10-16(18)23-20(25)14-8-2-3-9-15(14)22-21(23)29-19-13-7-5-11-17(19)24(26)27/h2-13H,1H3
InChIKeyBGBINDUDUOMEMW-UHFFFAOYSA-N
XLogP4.45
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2880252
3-(2-methoxyphenyl)-2-[(Z)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 5345957
2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 32678407
3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one
CID 4877135
3-(2-methoxyphenyl)-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 3968928
N-cyclopropyl-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 17433230
N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 25481798
3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one
CID 2525740
3-(2-methoxyphenyl)-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1155418
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one
CID 4809800
2-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793
3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 41449781

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one (CID 7963162) is 3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one is COc1ccccc1-n1c(Sc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one?
The InChIKey is BGBINDUDUOMEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-28-18-12-6-4-10-16(18)23-20(25)14-8-2-3-9-15(14)22-21(23)29-19-13-7-5-11-17(19)24(26)27/h2-13H,1H3.
What are the key properties of 3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one?
3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one has a molecular weight of 405.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 7963162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).