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

C23H15ClFN3OS2 — CID 50769885

IUPAC5-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
SMILESO=c1c2sc3ncccc3c2nc(SCc2ccc(F)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C23H15ClFN3OS2/c24-18-11-16(25)9-8-15(18)13-30-23-27-19-17-7-4-10-26-21(17)31-20(19)22(29)28(23)12-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyFEDXYYRRPLSFFT-UHFFFAOYSA-N
MW467.98 g/mol
LogP6.14
Rot. Bonds5

About 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

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 (PubChem CID 50769885) has the molecular formula C23H15ClFN3OS2 and a molecular weight of 467.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID50769885
Molecular FormulaC23H15ClFN3OS2
Molecular Weight467.98 g/mol
Exact Mass467.03
IUPAC Name5-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
SMILESO=c1c2sc3ncccc3c2nc(SCc2ccc(F)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C23H15ClFN3OS2/c24-18-11-16(25)9-8-15(18)13-30-23-27-19-17-7-4-10-26-21(17)31-20(19)22(29)28(23)12-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyFEDXYYRRPLSFFT-UHFFFAOYSA-N
XLogP6.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
4-[(2-chlorophenyl)methylsulfanyl]-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 50769900
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-[(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
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
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-[(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
5-[(2-ethoxyphenyl)methyl]-4-[(2-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 50769954
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-phenylethyl)acetamide
CID 27374707
4-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071501

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2sc3ncccc3c2nc(SCc2ccc(F)cc2Cl)n1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is FEDXYYRRPLSFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN3OS2/c24-18-11-16(25)9-8-15(18)13-30-23-27-19-17-7-4-10-26-21(17)31-20(19)22(29)28(23)12-14-5-2-1-3-6-14/h1-11H,12-13H2.
What are the key properties of 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?
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 has a molecular weight of 467.98 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50769885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).