5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C18H19N3OS2 — CID 2258991

IUPAC5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
InChIInChI=1S/C18H19N3OS2/c1-3-23-18-19-16-15(13-9-10-20(2)11-14(13)24-16)17(22)21(18)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
InChIKeyVMHBDACXDBASHI-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.55
Rot. Bonds3

About 5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2258991) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID2258991
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
InChIInChI=1S/C18H19N3OS2/c1-3-23-18-19-16-15(13-9-10-20(2)11-14(13)24-16)17(22)21(18)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
InChIKeyVMHBDACXDBASHI-UHFFFAOYSA-N
XLogP3.55
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2258991) is 5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3.
What is the InChIKey of 5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is VMHBDACXDBASHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-3-23-18-19-16-15(13-9-10-20(2)11-14(13)24-16)17(22)21(18)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 357.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2258991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).