11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C19H21N3OS — CID 5238418

IUPAC11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)NC(C=Cc2ccccc2)N3)C1
InChIInChI=1S/C19H21N3OS/c1-2-22-11-10-14-15(12-22)24-19-17(14)18(23)20-16(21-19)9-8-13-6-4-3-5-7-13/h3-9,16,21H,2,10-12H2,1H3,(H,20,23)
InChIKeyRPLDBQYEBPYTEM-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.32
Rot. Bonds3

About 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 5238418) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID5238418
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)NC(C=Cc2ccccc2)N3)C1
InChIInChI=1S/C19H21N3OS/c1-2-22-11-10-14-15(12-22)24-19-17(14)18(23)20-16(21-19)9-8-13-6-4-3-5-7-13/h3-9,16,21H,2,10-12H2,1H3,(H,20,23)
InChIKeyRPLDBQYEBPYTEM-UHFFFAOYSA-N
XLogP3.32
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 5238418) is 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCN1CCc2c(sc3c2C(=O)NC(C=Cc2ccccc2)N3)C1.
What is the InChIKey of 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is RPLDBQYEBPYTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-2-22-11-10-14-15(12-22)24-19-17(14)18(23)20-16(21-19)9-8-13-6-4-3-5-7-13/h3-9,16,21H,2,10-12H2,1H3,(H,20,23).
What are the key properties of 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 339.46 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 5238418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).