3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione

C23H12ClN3O4S — CID 2036503

IUPAC3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
SMILESO=c1c2ccccc2sc2nc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C23H12ClN3O4S/c24-14-7-11-15(12-8-14)26-21(13-5-9-16(10-6-13)27(30)31)25-22-19(23(26)29)20(28)17-3-1-2-4-18(17)32-22/h1-12H
InChIKeyZHNILQGIVBOGNG-UHFFFAOYSA-N
MW461.89 g/mol
LogP5.19
Rot. Bonds3

About 3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione

3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 2036503) has the molecular formula C23H12ClN3O4S and a molecular weight of 461.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID2036503
Molecular FormulaC23H12ClN3O4S
Molecular Weight461.89 g/mol
Exact Mass461.02
IUPAC Name3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
SMILESO=c1c2ccccc2sc2nc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C23H12ClN3O4S/c24-14-7-11-15(12-8-14)26-21(13-5-9-16(10-6-13)27(30)31)25-22-19(23(26)29)20(28)17-3-1-2-4-18(17)32-22/h1-12H
InChIKeyZHNILQGIVBOGNG-UHFFFAOYSA-N
XLogP5.19
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.89
LogP ≤ 55.19
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
CID 2034005
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
2-ethyl-3-phenylthiochromeno[2,3-d]pyrimidine-4,5-dione
CID 4860361
3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4667584
2-(4-chlorophenyl)-3-(4-hydroxyphenyl)quinazolin-4-one
CID 23854030
2-cyclohexyl-3-phenylthiochromeno[2,3-d]pyrimidine-4,5-dione
CID 2034964
2-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrido[2,3-h]quinazolin-4-one
CID 11133653
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole
CID 19784976
2-nitrothioxanthen-9-one
CID 12754955
2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one
CID 56683581
1,3-bis(4-nitrophenyl)imidazo[2,1-b]quinazolin-5-one
CID 3065277

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione (CID 2036503) is 3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione is O=c1c2ccccc2sc2nc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is ZHNILQGIVBOGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClN3O4S/c24-14-7-11-15(12-8-14)26-21(13-5-9-16(10-6-13)27(30)31)25-22-19(23(26)29)20(28)17-3-1-2-4-18(17)32-22/h1-12H.
What are the key properties of 3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 461.89 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 2036503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).