4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

C20H21N3O2S2 — CID 23988569

IUPAC4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESCCn1c(SCC(=O)c2ccccc2)nc2c(=O)c3c(sc21)CN(C)CC3
InChIInChI=1S/C20H21N3O2S2/c1-3-23-19-17(18(25)14-9-10-22(2)11-16(14)27-19)21-20(23)26-12-15(24)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKeyDWZDQNYGINVSFR-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.44
Rot. Bonds5

About 4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (PubChem CID 23988569) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one.

Molecular Properties

Compound Name4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
PubChem CID23988569
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESCCn1c(SCC(=O)c2ccccc2)nc2c(=O)c3c(sc21)CN(C)CC3
InChIInChI=1S/C20H21N3O2S2/c1-3-23-19-17(18(25)14-9-10-22(2)11-16(14)27-19)21-20(23)26-12-15(24)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKeyDWZDQNYGINVSFR-UHFFFAOYSA-N
XLogP3.44
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-12-methyl-5-phenacylsulfanyl-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 4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The IUPAC name of 4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (CID 23988569) is 4-ethyl-12-methyl-5-phenacylsulfanyl-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 4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The canonical SMILES for 4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is CCn1c(SCC(=O)c2ccccc2)nc2c(=O)c3c(sc21)CN(C)CC3.
What is the InChIKey of 4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The InChIKey is DWZDQNYGINVSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-3-23-19-17(18(25)14-9-10-22(2)11-16(14)27-19)21-20(23)26-12-15(24)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3.
What are the key properties of 4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
4-ethyl-12-methyl-5-phenacylsulfanyl-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 399.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-12-methyl-5-phenacylsulfanyl-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 23988569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).