12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

C25H25N3OS2 — CID 23854578

IUPAC12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESCCSc1nc2c(=O)c3c(sc2n1-c1ccc(C)cc1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C25H25N3OS2/c1-3-30-25-26-22-23(29)20-13-14-27(15-18-7-5-4-6-8-18)16-21(20)31-24(22)28(25)19-11-9-17(2)10-12-19/h4-12H,3,13-16H2,1-2H3
InChIKeyDRIBNWRVAKSBQT-UHFFFAOYSA-N
MW447.63 g/mol
LogP5.43
Rot. Bonds5

About 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (PubChem CID 23854578) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one.

Molecular Properties

Compound Name12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
PubChem CID23854578
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC Name12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESCCSc1nc2c(=O)c3c(sc2n1-c1ccc(C)cc1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C25H25N3OS2/c1-3-30-25-26-22-23(29)20-13-14-27(15-18-7-5-4-6-8-18)16-21(20)31-24(22)28(25)19-11-9-17(2)10-12-19/h4-12H,3,13-16H2,1-2H3
InChIKeyDRIBNWRVAKSBQT-UHFFFAOYSA-N
XLogP5.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The IUPAC name of 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (CID 23854578) is 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one.
What is the SMILES notation for 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The canonical SMILES for 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is CCSc1nc2c(=O)c3c(sc2n1-c1ccc(C)cc1)CN(Cc1ccccc1)CC3.
What is the InChIKey of 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The InChIKey is DRIBNWRVAKSBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-3-30-25-26-22-23(29)20-13-14-27(15-18-7-5-4-6-8-18)16-21(20)31-24(22)28(25)19-11-9-17(2)10-12-19/h4-12H,3,13-16H2,1-2H3.
What are the key properties of 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one has a molecular weight of 447.63 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is sourced from PubChem (CID 23854578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).