7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one

C19H10N2OS — CID 72715064

IUPAC7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one
SMILESO=C1c2ccsc2-c2nc(-c3ccccc3)cc3ccnc1c23
InChIInChI=1S/C19H10N2OS/c22-18-13-7-9-23-19(13)17-15-12(6-8-20-16(15)18)10-14(21-17)11-4-2-1-3-5-11/h1-10H
InChIKeyNGHKHOHAAPKXDN-UHFFFAOYSA-N
MW314.37 g/mol
LogP4.57
Rot. Bonds1

About 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one

7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one (PubChem CID 72715064) has the molecular formula C19H10N2OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one.

Molecular Properties

Compound Name7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one
PubChem CID72715064
Molecular FormulaC19H10N2OS
Molecular Weight314.37 g/mol
Exact Mass314.05
IUPAC Name7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one
SMILESO=C1c2ccsc2-c2nc(-c3ccccc3)cc3ccnc1c23
InChIInChI=1S/C19H10N2OS/c22-18-13-7-9-23-19(13)17-15-12(6-8-20-16(15)18)10-14(21-17)11-4-2-1-3-5-11/h1-10H
InChIKeyNGHKHOHAAPKXDN-UHFFFAOYSA-N
XLogP4.57
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
The IUPAC name of 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one (CID 72715064) is 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one.
What is the SMILES notation for 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
The canonical SMILES for 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one is O=C1c2ccsc2-c2nc(-c3ccccc3)cc3ccnc1c23.
What is the InChIKey of 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
The InChIKey is NGHKHOHAAPKXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2OS/c22-18-13-7-9-23-19(13)17-15-12(6-8-20-16(15)18)10-14(21-17)11-4-2-1-3-5-11/h1-10H.
What are the key properties of 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one has a molecular weight of 314.37 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one is sourced from PubChem (CID 72715064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).