3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone

C22H17N3O3S — CID 1051827

IUPAC3-(4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)[N+](=O)[O-]
InChIInChI=1S/C22H17N3O3S/c1-15-6-10-17(11-7-15)24-21(26)19-4-2-3-5-20(19)23-22(24)29-14-16-8-12-18(13-9-16)25(27)28/h2-13H,14H2,1H3
InChIKeyIZKNAPRUQYPEHE-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.10
Rot. Bonds4

About 3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone

3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone (PubChem CID 1051827) has the molecular formula C22H17N3O3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone
PubChem CID1051827
Molecular FormulaC22H17N3O3S
Molecular Weight403.50 g/mol
Exact Mass403.10
IUPAC Name3-(4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)[N+](=O)[O-]
InChIInChI=1S/C22H17N3O3S/c1-15-6-10-17(11-7-15)24-21(26)19-4-2-3-5-20(19)23-22(24)29-14-16-8-12-18(13-9-16)25(27)28/h2-13H,14H2,1H3
InChIKeyIZKNAPRUQYPEHE-UHFFFAOYSA-N
XLogP5.10
TPSA104.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity634

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
2-Methyl-3-(4-nitrophenyl)quinazolin-4-one
CID 63708
4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
4(3H)-Quinazolinone, 2-methylthio-3-phenyl-
CID 64035
3-(4-Chlorophenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone
CID 1636836
2-(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 680931
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
2-[2-(Azetidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2456205
N-(4-nitrophenyl)-2-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
CID 135504930
2-Benzylsulfanyl-3-methoxy-3H-quinazolin-4-one
CID 934945
3-phenyl-2-(prop-2-yn-1-ylthio)quinazolin-4(3H)-one
CID 1856731
N-[2-[(3-nitrophenyl)methylthio]-4-oxo-3-quinazolinyl]benzamide
CID 3656403

Frequently Asked Questions

What is the IUPAC name of 3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone?
The IUPAC name of 3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone (CID 1051827) is 3-(4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone?
The canonical SMILES for 3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone is CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)[N+](=O)[O-].
What is the InChIKey of 3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone?
The InChIKey is IZKNAPRUQYPEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-15-6-10-17(11-7-15)24-21(26)19-4-2-3-5-20(19)23-22(24)29-14-16-8-12-18(13-9-16)25(27)28/h2-13H,14H2,1H3.
What are the key properties of 3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone?
3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone has a molecular weight of 403.50 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone is sourced from PubChem (CID 1051827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).