3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one

C21H14ClN3O3S — CID 5003754

IUPAC3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN3O3S/c22-15-8-10-16(11-9-15)24-20(26)18-6-1-2-7-19(18)23-21(24)29-13-14-4-3-5-17(12-14)25(27)28/h1-12H,13H2
InChIKeyBFDFXMSRJMCVSR-UHFFFAOYSA-N
MW423.88 g/mol
LogP5.24
Rot. Bonds5

About 3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one

3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 5003754) has the molecular formula C21H14ClN3O3S and a molecular weight of 423.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID5003754
Molecular FormulaC21H14ClN3O3S
Molecular Weight423.88 g/mol
Exact Mass423.04
IUPAC Name3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN3O3S/c22-15-8-10-16(11-9-15)24-20(26)18-6-1-2-7-19(18)23-21(24)29-13-14-4-3-5-17(12-14)25(27)28/h1-12H,13H2
InChIKeyBFDFXMSRJMCVSR-UHFFFAOYSA-N
XLogP5.24
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 55.24
H-Bond Donors ≤ 50
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

3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 51365553
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
CID 59052586
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide
CID 3656403
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2487874
N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide
CID 46370248

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 5003754) is 3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is BFDFXMSRJMCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3S/c22-15-8-10-16(11-9-15)24-20(26)18-6-1-2-7-19(18)23-21(24)29-13-14-4-3-5-17(12-14)25(27)28/h1-12H,13H2.
What are the key properties of 3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 423.88 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 5003754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).