13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C25H16N4O2S — CID 23606237

IUPAC13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cccc(-n2nnc3c(sc4nc(-c5ccccc5)cc(-c5ccco5)c43)c2=O)c1
InChIInChI=1S/C25H16N4O2S/c1-15-7-5-10-17(13-15)29-25(30)23-22(27-28-29)21-18(20-11-6-12-31-20)14-19(26-24(21)32-23)16-8-3-2-4-9-16/h2-14H,1H3
InChIKeyUZXVIIAQDROTQT-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.63
Rot. Bonds3

About 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 23606237) has the molecular formula C25H16N4O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID23606237
Molecular FormulaC25H16N4O2S
Molecular Weight436.50 g/mol
Exact Mass436.10
IUPAC Name13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cccc(-n2nnc3c(sc4nc(-c5ccccc5)cc(-c5ccco5)c43)c2=O)c1
InChIInChI=1S/C25H16N4O2S/c1-15-7-5-10-17(13-15)29-25(30)23-22(27-28-29)21-18(20-11-6-12-31-20)14-19(26-24(21)32-23)16-8-3-2-4-9-16/h2-14H,1H3
InChIKeyUZXVIIAQDROTQT-UHFFFAOYSA-N
XLogP5.63
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 23606237) is 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cccc(-n2nnc3c(sc4nc(-c5ccccc5)cc(-c5ccco5)c43)c2=O)c1.
What is the InChIKey of 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is UZXVIIAQDROTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2S/c1-15-7-5-10-17(13-15)29-25(30)23-22(27-28-29)21-18(20-11-6-12-31-20)14-19(26-24(21)32-23)16-8-3-2-4-9-16/h2-14H,1H3.
What are the key properties of 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 436.50 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 23606237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).