14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C23H19N5OS — CID 658594

IUPAC14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESO=c1c2c3c(sc2n2cnnc2n1-c1ccccc1)N(Cc1ccccc1)CCC3
InChIInChI=1S/C23H19N5OS/c29-20-19-18-12-7-13-26(14-16-8-3-1-4-9-16)21(18)30-22(19)27-15-24-25-23(27)28(20)17-10-5-2-6-11-17/h1-6,8-11,15H,7,12-14H2
InChIKeyMOYYXEZSCYBQTO-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.05
Rot. Bonds3

About 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 658594) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID658594
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESO=c1c2c3c(sc2n2cnnc2n1-c1ccccc1)N(Cc1ccccc1)CCC3
InChIInChI=1S/C23H19N5OS/c29-20-19-18-12-7-13-26(14-16-8-3-1-4-9-16)21(18)30-22(19)27-15-24-25-23(27)28(20)17-10-5-2-6-11-17/h1-6,8-11,15H,7,12-14H2
InChIKeyMOYYXEZSCYBQTO-UHFFFAOYSA-N
XLogP4.05
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 658594) is 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is O=c1c2c3c(sc2n2cnnc2n1-c1ccccc1)N(Cc1ccccc1)CCC3.
What is the InChIKey of 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is MOYYXEZSCYBQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c29-20-19-18-12-7-13-26(14-16-8-3-1-4-9-16)21(18)30-22(19)27-15-24-25-23(27)28(20)17-10-5-2-6-11-17/h1-6,8-11,15H,7,12-14H2.
What are the key properties of 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 413.51 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-7-phenyl-16-thia-2,4,5,7,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 658594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).