2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one

C21H15N3O3S — CID 1278144

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIInChI=1S/C21H15N3O3S/c25-20-18-8-4-5-9-19(18)22-21(23(20)16-6-2-1-3-7-16)28-14-15-10-12-17(13-11-15)24(26)27/h1-13H,14H2
InChIKeyFTNSFKAFDNIENS-UHFFFAOYSA-N
MW389.44 g/mol
LogP4.59
Rot. Bonds5

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

2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 1278144) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID1278144
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIInChI=1S/C21H15N3O3S/c25-20-18-8-4-5-9-19(18)22-21(23(20)16-6-2-1-3-7-16)28-14-15-10-12-17(13-11-15)24(26)27/h1-13H,14H2
InChIKeyFTNSFKAFDNIENS-UHFFFAOYSA-N
XLogP4.59
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.59
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-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 1422616
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 23875234
3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one (CID 1278144) is 2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is FTNSFKAFDNIENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c25-20-18-8-4-5-9-19(18)22-21(23(20)16-6-2-1-3-7-16)28-14-15-10-12-17(13-11-15)24(26)27/h1-13H,14H2.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 389.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 1278144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).