14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

C19H11N3OS — CID 849494

IUPAC14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESO=c1c2sc3nc4ccccc4cc3c2ncn1-c1ccccc1
InChIInChI=1S/C19H11N3OS/c23-19-17-16(20-11-22(19)13-7-2-1-3-8-13)14-10-12-6-4-5-9-15(12)21-18(14)24-17/h1-11H
InChIKeyAPEPNHKPXGPQTP-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.15
Rot. Bonds1

About 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (PubChem CID 849494) has the molecular formula C19H11N3OS and a molecular weight of 329.38 g/mol. Its IUPAC name is 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.

Molecular Properties

Compound Name14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
PubChem CID849494
Molecular FormulaC19H11N3OS
Molecular Weight329.38 g/mol
Exact Mass329.06
IUPAC Name14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESO=c1c2sc3nc4ccccc4cc3c2ncn1-c1ccccc1
InChIInChI=1S/C19H11N3OS/c23-19-17-16(20-11-22(19)13-7-2-1-3-8-13)14-10-12-6-4-5-9-15(12)21-18(14)24-17/h1-11H
InChIKeyAPEPNHKPXGPQTP-UHFFFAOYSA-N
XLogP4.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The IUPAC name of 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (CID 849494) is 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.
What is the SMILES notation for 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The canonical SMILES for 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is O=c1c2sc3nc4ccccc4cc3c2ncn1-c1ccccc1.
What is the InChIKey of 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The InChIKey is APEPNHKPXGPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3OS/c23-19-17-16(20-11-22(19)13-7-2-1-3-8-13)14-10-12-6-4-5-9-15(12)21-18(14)24-17/h1-11H.
What are the key properties of 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one has a molecular weight of 329.38 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is sourced from PubChem (CID 849494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).