2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide

C23H17FN4O3S — CID 3135912

IUPAC2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCc1cccc2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H17FN4O3S/c1-14-3-2-4-19-21(14)26-22(15-5-7-16(24)8-6-15)27-23(19)32-13-20(29)25-17-9-11-18(12-10-17)28(30)31/h2-12H,13H2,1H3,(H,25,29)
InChIKeyJVYONLQRALCZSI-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.38
Rot. Bonds6

About 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide

2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 3135912) has the molecular formula C23H17FN4O3S and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID3135912
Molecular FormulaC23H17FN4O3S
Molecular Weight448.48 g/mol
Exact Mass448.10
IUPAC Name2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCc1cccc2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H17FN4O3S/c1-14-3-2-4-19-21(14)26-22(15-5-7-16(24)8-6-15)27-23(19)32-13-20(29)25-17-9-11-18(12-10-17)28(30)31/h2-12H,13H2,1H3,(H,25,29)
InChIKeyJVYONLQRALCZSI-UHFFFAOYSA-N
XLogP5.38
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
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

N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134204
2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3137270
N-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanylacetamide
CID 23606565
2-[4-(4-fluorophenyl)-8-methylquinazolin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide
CID 46262558
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3226702
N-(4-fluorophenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2192044
2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 1459615
N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134201
2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46253816
2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4314562
2-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7743687
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 4291712

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide (CID 3135912) is 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide is Cc1cccc2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc(-c3ccc(F)cc3)nc12.
What is the InChIKey of 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is JVYONLQRALCZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3S/c1-14-3-2-4-19-21(14)26-22(15-5-7-16(24)8-6-15)27-23(19)32-13-20(29)25-17-9-11-18(12-10-17)28(30)31/h2-12H,13H2,1H3,(H,25,29).
What are the key properties of 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 448.48 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3135912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).