12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

C21H11NO2S — CID 10154384

IUPAC12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
SMILESO=C(c1ccccc1)c1ccc2c3c(nsc13)-c1ccccc1C2=O
InChIInChI=1S/C21H11NO2S/c23-19(12-6-2-1-3-7-12)16-11-10-15-17-18(22-25-21(16)17)13-8-4-5-9-14(13)20(15)24/h1-11H
InChIKeyZCOCUTWOZIGMAW-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.74
Rot. Bonds2

About 12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one (PubChem CID 10154384) has the molecular formula C21H11NO2S and a molecular weight of 341.39 g/mol. Its IUPAC name is 12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one.

Molecular Properties

Compound Name12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
PubChem CID10154384
Molecular FormulaC21H11NO2S
Molecular Weight341.39 g/mol
Exact Mass341.05
IUPAC Name12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
SMILESO=C(c1ccccc1)c1ccc2c3c(nsc13)-c1ccccc1C2=O
InChIInChI=1S/C21H11NO2S/c23-19(12-6-2-1-3-7-12)16-11-10-15-17-18(22-25-21(16)17)13-8-4-5-9-14(13)20(15)24/h1-11H
InChIKeyZCOCUTWOZIGMAW-UHFFFAOYSA-N
XLogP4.74
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The IUPAC name of 12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one (CID 10154384) is 12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one.
What is the SMILES notation for 12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The canonical SMILES for 12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one is O=C(c1ccccc1)c1ccc2c3c(nsc13)-c1ccccc1C2=O.
What is the InChIKey of 12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The InChIKey is ZCOCUTWOZIGMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11NO2S/c23-19(12-6-2-1-3-7-12)16-11-10-15-17-18(22-25-21(16)17)13-8-4-5-9-14(13)20(15)24/h1-11H.
What are the key properties of 12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one has a molecular weight of 341.39 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 10154384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).