6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

C23H19N5OS — CID 3811447

IUPAC6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESO=C1c2cnc3nc(SCc4ccccc4)nn3c2CC2c3ccccc3CCN12
InChIInChI=1S/C23H19N5OS/c29-21-18-13-24-22-25-23(30-14-15-6-2-1-3-7-15)26-28(22)20(18)12-19-17-9-5-4-8-16(17)10-11-27(19)21/h1-9,13,19H,10-12,14H2
InChIKeyNEJPRBOXPIVLNN-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.71
Rot. Bonds3

About 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (PubChem CID 3811447) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.

Molecular Properties

Compound Name6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
PubChem CID3811447
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESO=C1c2cnc3nc(SCc4ccccc4)nn3c2CC2c3ccccc3CCN12
InChIInChI=1S/C23H19N5OS/c29-21-18-13-24-22-25-23(30-14-15-6-2-1-3-7-15)26-28(22)20(18)12-19-17-9-5-4-8-16(17)10-11-27(19)21/h1-9,13,19H,10-12,14H2
InChIKeyNEJPRBOXPIVLNN-UHFFFAOYSA-N
XLogP3.71
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The IUPAC name of 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (CID 3811447) is 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.
What is the SMILES notation for 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The canonical SMILES for 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is O=C1c2cnc3nc(SCc4ccccc4)nn3c2CC2c3ccccc3CCN12.
What is the InChIKey of 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The InChIKey is NEJPRBOXPIVLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c29-21-18-13-24-22-25-23(30-14-15-6-2-1-3-7-15)26-28(22)20(18)12-19-17-9-5-4-8-16(17)10-11-27(19)21/h1-9,13,19H,10-12,14H2.
What are the key properties of 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one has a molecular weight of 413.51 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is sourced from PubChem (CID 3811447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).