2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one

C23H16N4O3S — CID 23793685

IUPAC2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)Nc2ccccc21
InChIInChI=1S/C23H16N4O3S/c28-23-16-7-1-2-8-17(16)25-22(26-23)15-10-11-19(18(13-15)27(29)30)31-20-9-3-5-14-6-4-12-24-21(14)20/h1-13,22,25H,(H,26,28)
InChIKeyZKKWCFGZYFXVHB-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.15
Rot. Bonds4

About 2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one

2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 23793685) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one
PubChem CID23793685
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC Name2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)Nc2ccccc21
InChIInChI=1S/C23H16N4O3S/c28-23-16-7-1-2-8-17(16)25-22(26-23)15-10-11-19(18(13-15)27(29)30)31-20-9-3-5-14-6-4-12-24-21(14)20/h1-13,22,25H,(H,26,28)
InChIKeyZKKWCFGZYFXVHB-UHFFFAOYSA-N
XLogP5.15
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 23882189
8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline
CID 2771416
4-(4-nitro-3-quinolin-8-ylsulfanylphenyl)morpholine
CID 2854459
(2R)-2-(5-nitrothiophen-3-yl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 95289569
8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline
CID 2891457
6-nitro-2-pyridin-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 2796989
2-(4-methoxy-3-methylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 17407034
(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 34364364
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
6,8-dinitroquinoline
CID 11106850
8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
CID 171977947
N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 98085734

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one (CID 23793685) is 2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one is O=C1NC(c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)Nc2ccccc21.
What is the InChIKey of 2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is ZKKWCFGZYFXVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c28-23-16-7-1-2-8-17(16)25-22(26-23)15-10-11-19(18(13-15)27(29)30)31-20-9-3-5-14-6-4-12-24-21(14)20/h1-13,22,25H,(H,26,28).
What are the key properties of 2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one?
2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 428.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 23793685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).