2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one

C26H16ClN3O4S — CID 2573422

IUPAC2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(Sc2ccc([N+](=O)[O-])cc2Cl)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H16ClN3O4S/c27-22-16-18(30(32)33)12-15-24(22)35-26-28-23-9-5-4-8-21(23)25(31)29(26)17-10-13-20(14-11-17)34-19-6-2-1-3-7-19/h1-16H
InChIKeyCMVCJJDUXAZPTG-UHFFFAOYSA-N
MW501.95 g/mol
LogP6.89
Rot. Bonds6

About 2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one

2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one (PubChem CID 2573422) has the molecular formula C26H16ClN3O4S and a molecular weight of 501.95 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one
PubChem CID2573422
Molecular FormulaC26H16ClN3O4S
Molecular Weight501.95 g/mol
Exact Mass501.06
IUPAC Name2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(Sc2ccc([N+](=O)[O-])cc2Cl)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H16ClN3O4S/c27-22-16-18(30(32)33)12-15-24(22)35-26-28-23-9-5-4-8-21(23)25(31)29(26)17-10-13-20(14-11-17)34-19-6-2-1-3-7-19/h1-16H
InChIKeyCMVCJJDUXAZPTG-UHFFFAOYSA-N
XLogP6.89
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 56.89
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

2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile
CID 8003151
3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one
CID 2525740
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 32678407
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23879602
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
N-(2-chlorophenyl)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2109363
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one (CID 2573422) is 2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one is O=c1c2ccccc2nc(Sc2ccc([N+](=O)[O-])cc2Cl)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one?
The InChIKey is CMVCJJDUXAZPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClN3O4S/c27-22-16-18(30(32)33)12-15-24(22)35-26-28-23-9-5-4-8-21(23)25(31)29(26)17-10-13-20(14-11-17)34-19-6-2-1-3-7-19/h1-16H.
What are the key properties of 2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one?
2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one has a molecular weight of 501.95 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 2573422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).