5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C24H18FN3O2S2 — CID 50770148

IUPAC5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1cccc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H18FN3O2S2/c1-30-18-5-2-4-16(12-18)14-31-24-27-20-19-6-3-11-26-22(19)32-21(20)23(29)28(24)13-15-7-9-17(25)10-8-15/h2-12H,13-14H2,1H3
InChIKeyZTWCIUYICKSSDF-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.49
Rot. Bonds6

About 5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 50770148) has the molecular formula C24H18FN3O2S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID50770148
Molecular FormulaC24H18FN3O2S2
Molecular Weight463.56 g/mol
Exact Mass463.08
IUPAC Name5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1cccc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H18FN3O2S2/c1-30-18-5-2-4-16(12-18)14-31-24-27-20-19-6-3-11-26-22(19)32-21(20)23(29)28(24)13-15-7-9-17(25)10-8-15/h2-12H,13-14H2,1H3
InChIKeyZTWCIUYICKSSDF-UHFFFAOYSA-N
XLogP5.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769887
4-[(3-fluorophenyl)methylsulfanyl]-5-[(4-propan-2-ylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770241
5-butyl-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770766
4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769922
5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769953
5-benzyl-4-[(3-chlorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770144
5-benzyl-4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769885
N-(3-methoxyphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50743119
4-benzylsulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770447
2-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 50743462
2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 50771031
N-butyl-2-[[5-[(4-methoxyphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50771070

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50770148) is 5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1cccc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(F)cc2)c1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is ZTWCIUYICKSSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2S2/c1-30-18-5-2-4-16(12-18)14-31-24-27-20-19-6-3-11-26-22(19)32-21(20)23(29)28(24)13-15-7-9-17(25)10-8-15/h2-12H,13-14H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 463.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 50770148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).