5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C16H12ClN3O2S — CID 91632460

IUPAC5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccc(Cl)s1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C16H12ClN3O2S/c17-13-5-4-12(23-13)16(22)19-8-6-11-10(9-19)15(21)20-7-2-1-3-14(20)18-11/h1-5,7H,6,8-9H2
InChIKeyLLYHNGAQFMAQTF-UHFFFAOYSA-N
MW345.81 g/mol
LogP2.61
Rot. Bonds1

About 5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632460) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632460
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccc(Cl)s1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C16H12ClN3O2S/c17-13-5-4-12(23-13)16(22)19-8-6-11-10(9-19)15(21)20-7-2-1-3-14(20)18-11/h1-5,7H,6,8-9H2
InChIKeyLLYHNGAQFMAQTF-UHFFFAOYSA-N
XLogP2.61
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632460) is 5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1ccc(Cl)s1)N1CCc2nc3ccccn3c(=O)c2C1.
What is the InChIKey of 5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is LLYHNGAQFMAQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-13-5-4-12(23-13)16(22)19-8-6-11-10(9-19)15(21)20-7-2-1-3-14(20)18-11/h1-5,7H,6,8-9H2.
What are the key properties of 5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 345.81 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).