2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide

C24H19FN4O4S — CID 4780621

IUPAC2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H19FN4O4S/c1-14-7-9-17(11-15(14)2)28-23(31)18-5-3-4-6-19(18)27-24(28)34-13-22(30)26-20-12-16(25)8-10-21(20)29(32)33/h3-12H,13H2,1-2H3,(H,26,30)
InChIKeyPJJSDQGKEOOOKH-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.78
Rot. Bonds6

About 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide (PubChem CID 4780621) has the molecular formula C24H19FN4O4S and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide
PubChem CID4780621
Molecular FormulaC24H19FN4O4S
Molecular Weight478.51 g/mol
Exact Mass478.11
IUPAC Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H19FN4O4S/c1-14-7-9-17(11-15(14)2)28-23(31)18-5-3-4-6-19(18)27-24(28)34-13-22(30)26-20-12-16(25)8-10-21(20)29(32)33/h3-12H,13H2,1-2H3,(H,26,30)
InChIKeyPJJSDQGKEOOOKH-UHFFFAOYSA-N
XLogP4.78
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
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-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 23989822
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 4684914
N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3953213
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23903462
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
N-(2,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41485463
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 16532042
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2428295

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide (CID 4780621) is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide?
The InChIKey is PJJSDQGKEOOOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4S/c1-14-7-9-17(11-15(14)2)28-23(31)18-5-3-4-6-19(18)27-24(28)34-13-22(30)26-20-12-16(25)8-10-21(20)29(32)33/h3-12H,13H2,1-2H3,(H,26,30).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide?
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide has a molecular weight of 478.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide is sourced from PubChem (CID 4780621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).