10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione

C15H10FN3O2S — CID 5297287

IUPAC10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
SMILESO=C1CC(c2ccccc2F)c2c(n3ccsc3nc2=O)N1
InChIInChI=1S/C15H10FN3O2S/c16-10-4-2-1-3-8(10)9-7-11(20)17-13-12(9)14(21)18-15-19(13)5-6-22-15/h1-6,9H,7H2,(H,17,20)
InChIKeyPLTPEUUCTHGTDV-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.37
Rot. Bonds1

About 10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione

10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione (PubChem CID 5297287) has the molecular formula C15H10FN3O2S and a molecular weight of 315.33 g/mol. Its IUPAC name is 10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione.

Molecular Properties

Compound Name10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
PubChem CID5297287
Molecular FormulaC15H10FN3O2S
Molecular Weight315.33 g/mol
Exact Mass315.05
IUPAC Name10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
SMILESO=C1CC(c2ccccc2F)c2c(n3ccsc3nc2=O)N1
InChIInChI=1S/C15H10FN3O2S/c16-10-4-2-1-3-8(10)9-7-11(20)17-13-12(9)14(21)18-15-19(13)5-6-22-15/h1-6,9H,7H2,(H,17,20)
InChIKeyPLTPEUUCTHGTDV-UHFFFAOYSA-N
XLogP2.37
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-Difluorophenyl)-1-methyl-2-(propylsulfanyl)-1H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 16014803
5-(4-fluorophenyl)-4-hydroxy-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
CID 135439631
4-(4-Fluorophenyl)-7-methyl-3,4-dihydro-2H-dipyrido[1,2-A:3,2-E]pyrimidine-2,5(1H)-dione
CID 5297284
2-(methylsulfanyl)-5-[4-(trifluoromethyl)phenyl]-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
CID 135439665
5-(3,5-Difluorophenyl)-1-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-1H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 16014801
5-(2,4-Difluorophenyl)-2-(propylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 135546800
4-phenyl-3,4-dihydro-2H-pyrido[3,2-e][1,3]thiazolo[3,2-a]pyrimidine-2,5(1H)-dione
CID 5296672
4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-e][1,3]thiazolo[3,2-a]pyrimidine-2,5(1H)-dione
CID 5296673
4-(3-Fluorophenyl)-7-methyl-3,4-dihydro-2H-dipyrido[1,2-A:3,2-E]pyrimidine-2,5(1H)-dione
CID 5296856
5-(3,5-Difluorophenyl)-1-methyl-2-(methylsulfanyl)-1H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 16014799
5-(2,3-difluorophenyl)-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 135546798
5-(2,4-Difluorophenyl)-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 135637806

Frequently Asked Questions

What is the IUPAC name of 10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The IUPAC name of 10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione (CID 5297287) is 10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione.
What is the SMILES notation for 10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The canonical SMILES for 10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione is O=C1CC(c2ccccc2F)c2c(n3ccsc3nc2=O)N1.
What is the InChIKey of 10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The InChIKey is PLTPEUUCTHGTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O2S/c16-10-4-2-1-3-8(10)9-7-11(20)17-13-12(9)14(21)18-15-19(13)5-6-22-15/h1-6,9H,7H2,(H,17,20).
What are the key properties of 10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione has a molecular weight of 315.33 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione is sourced from PubChem (CID 5297287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).