3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one

C22H15N3O4S — CID 4181796

IUPAC3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H15N3O4S/c26-20(15-6-2-1-3-7-15)14-30-22-23-19-9-5-4-8-18(19)21(27)24(22)16-10-12-17(13-11-16)25(28)29/h1-13H,14H2
InChIKeyIBKYNKBWXGAHEY-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.27
Rot. Bonds6

About 3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one

3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one (PubChem CID 4181796) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
PubChem CID4181796
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H15N3O4S/c26-20(15-6-2-1-3-7-15)14-30-22-23-19-9-5-4-8-18(19)21(27)24(22)16-10-12-17(13-11-16)25(28)29/h1-13H,14H2
InChIKeyIBKYNKBWXGAHEY-UHFFFAOYSA-N
XLogP4.27
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.27
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-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 42805895
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide
CID 2094457
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4508338
N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 3588965

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one?
The IUPAC name of 3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one (CID 4181796) is 3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one?
The InChIKey is IBKYNKBWXGAHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c26-20(15-6-2-1-3-7-15)14-30-22-23-19-9-5-4-8-18(19)21(27)24(22)16-10-12-17(13-11-16)25(28)29/h1-13H,14H2.
What are the key properties of 3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one?
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one has a molecular weight of 417.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one is sourced from PubChem (CID 4181796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).