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

C20H23N3OS2 — CID 1087480

IUPAC5-ethylsulfanyl-4-phenyl-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCN1CCc2c(sc3nc(SCC)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C20H23N3OS2/c1-3-11-22-12-10-15-16(13-22)26-18-17(15)19(24)23(20(21-18)25-4-2)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKeyQDPBQVZYINNILM-UHFFFAOYSA-N
MW385.56 g/mol
LogP4.33
Rot. Bonds5

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

5-ethylsulfanyl-4-phenyl-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 1087480) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 5-ethylsulfanyl-4-phenyl-11-propyl-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-4-phenyl-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID1087480
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC Name5-ethylsulfanyl-4-phenyl-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCN1CCc2c(sc3nc(SCC)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C20H23N3OS2/c1-3-11-22-12-10-15-16(13-22)26-18-17(15)19(24)23(20(21-18)25-4-2)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKeyQDPBQVZYINNILM-UHFFFAOYSA-N
XLogP4.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-4-phenyl-11-propyl-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-4-phenyl-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 1087480) is 5-ethylsulfanyl-4-phenyl-11-propyl-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-4-phenyl-11-propyl-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-4-phenyl-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCCN1CCc2c(sc3nc(SCC)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of 5-ethylsulfanyl-4-phenyl-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QDPBQVZYINNILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS2/c1-3-11-22-12-10-15-16(13-22)26-18-17(15)19(24)23(20(21-18)25-4-2)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-4-phenyl-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-ethylsulfanyl-4-phenyl-11-propyl-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 385.56 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-4-phenyl-11-propyl-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 1087480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).