16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one

C25H19N3O2S — CID 4115989

IUPAC16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
SMILESCOc1ccc(-c2c3c(nc4sc5c(=O)n(-c6ccccc6)cnc5c24)CCC3)cc1
InChIInChI=1S/C25H19N3O2S/c1-30-17-12-10-15(11-13-17)20-18-8-5-9-19(18)27-24-21(20)22-23(31-24)25(29)28(14-26-22)16-6-3-2-4-7-16/h2-4,6-7,10-14H,5,8-9H2,1H3
InChIKeyFQKXSIUCLIMOBX-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.16
Rot. Bonds3

About 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one

16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one (PubChem CID 4115989) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one.

Molecular Properties

Compound Name16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
PubChem CID4115989
Molecular FormulaC25H19N3O2S
Molecular Weight425.51 g/mol
Exact Mass425.12
IUPAC Name16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
SMILESCOc1ccc(-c2c3c(nc4sc5c(=O)n(-c6ccccc6)cnc5c24)CCC3)cc1
InChIInChI=1S/C25H19N3O2S/c1-30-17-12-10-15(11-13-17)20-18-8-5-9-19(18)27-24-21(20)22-23(31-24)25(29)28(14-26-22)16-6-3-2-4-7-16/h2-4,6-7,10-14H,5,8-9H2,1H3
InChIKeyFQKXSIUCLIMOBX-UHFFFAOYSA-N
XLogP5.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one?
The IUPAC name of 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one (CID 4115989) is 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one.
What is the SMILES notation for 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one?
The canonical SMILES for 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one is COc1ccc(-c2c3c(nc4sc5c(=O)n(-c6ccccc6)cnc5c24)CCC3)cc1.
What is the InChIKey of 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one?
The InChIKey is FQKXSIUCLIMOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S/c1-30-17-12-10-15(11-13-17)20-18-8-5-9-19(18)27-24-21(20)22-23(31-24)25(29)28(14-26-22)16-6-3-2-4-7-16/h2-4,6-7,10-14H,5,8-9H2,1H3.
What are the key properties of 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one?
16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one has a molecular weight of 425.51 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one is sourced from PubChem (CID 4115989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).