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

C23H16ClN3OS2 — CID 50770144

IUPAC5-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
SMILESO=c1c2sc3ncccc3c2nc(SCc2cccc(Cl)c2)n1Cc1ccccc1
InChIInChI=1S/C23H16ClN3OS2/c24-17-9-4-8-16(12-17)14-29-23-26-19-18-10-5-11-25-21(18)30-20(19)22(28)27(23)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyMRPAYJNAENVJNS-UHFFFAOYSA-N
MW449.99 g/mol
LogP6.00
Rot. Bonds5

About 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

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 (PubChem CID 50770144) has the molecular formula C23H16ClN3OS2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID50770144
Molecular FormulaC23H16ClN3OS2
Molecular Weight449.99 g/mol
Exact Mass449.04
IUPAC Name5-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
SMILESO=c1c2sc3ncccc3c2nc(SCc2cccc(Cl)c2)n1Cc1ccccc1
InChIInChI=1S/C23H16ClN3OS2/c24-17-9-4-8-16(12-17)14-29-23-26-19-18-10-5-11-25-21(18)30-20(19)22(28)27(23)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyMRPAYJNAENVJNS-UHFFFAOYSA-N
XLogP6.00
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2sc3ncccc3c2nc(SCc2cccc(Cl)c2)n1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is MRPAYJNAENVJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3OS2/c24-17-9-4-8-16(12-17)14-29-23-26-19-18-10-5-11-25-21(18)30-20(19)22(28)27(23)13-15-6-2-1-3-7-15/h1-12H,13-14H2.
What are the key properties of 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?
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 has a molecular weight of 449.99 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50770144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).