15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C20H11ClN2S — CID 137456948

IUPAC15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESClc1cccc(-c2cnc3sc4ccc5ccccc5c4c3n2)c1
InChIInChI=1S/C20H11ClN2S/c21-14-6-3-5-13(10-14)16-11-22-20-19(23-16)18-15-7-2-1-4-12(15)8-9-17(18)24-20/h1-11H
InChIKeyAFPTZZONIRTHBH-UHFFFAOYSA-N
MW346.84 g/mol
LogP6.32
Rot. Bonds1

About 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 137456948) has the molecular formula C20H11ClN2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID137456948
Molecular FormulaC20H11ClN2S
Molecular Weight346.84 g/mol
Exact Mass346.03
IUPAC Name15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESClc1cccc(-c2cnc3sc4ccc5ccccc5c4c3n2)c1
InChIInChI=1S/C20H11ClN2S/c21-14-6-3-5-13(10-14)16-11-22-20-19(23-16)18-15-7-2-1-4-12(15)8-9-17(18)24-20/h1-11H
InChIKeyAFPTZZONIRTHBH-UHFFFAOYSA-N
XLogP6.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.84
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 137456948) is 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is Clc1cccc(-c2cnc3sc4ccc5ccccc5c4c3n2)c1.
What is the InChIKey of 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is AFPTZZONIRTHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2S/c21-14-6-3-5-13(10-14)16-11-22-20-19(23-16)18-15-7-2-1-4-12(15)8-9-17(18)24-20/h1-11H.
What are the key properties of 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 346.84 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 137456948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).