5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene

C13H13ClN2S — CID 12694994

IUPAC5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene
SMILESClc1ccc2c(c1)CCC1N=C3SCCN3C21
InChIInChI=1S/C13H13ClN2S/c14-9-2-3-10-8(7-9)1-4-11-12(10)16-5-6-17-13(16)15-11/h2-3,7,11-12H,1,4-6H2
InChIKeyHTUSQVHPGZFWMG-UHFFFAOYSA-N
MW264.78 g/mol
LogP3.11
Rot. Bonds

About 5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene

5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene (PubChem CID 12694994) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene.

Molecular Properties

Compound Name5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene
PubChem CID12694994
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene
SMILESClc1ccc2c(c1)CCC1N=C3SCCN3C21
InChIInChI=1S/C13H13ClN2S/c14-9-2-3-10-8(7-9)1-4-11-12(10)16-5-6-17-13(16)15-11/h2-3,7,11-12H,1,4-6H2
InChIKeyHTUSQVHPGZFWMG-UHFFFAOYSA-N
XLogP3.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene?
The IUPAC name of 5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene (CID 12694994) is 5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene.
What is the SMILES notation for 5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene?
The canonical SMILES for 5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene is Clc1ccc2c(c1)CCC1N=C3SCCN3C21.
What is the InChIKey of 5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene?
The InChIKey is HTUSQVHPGZFWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c14-9-2-3-10-8(7-9)1-4-11-12(10)16-5-6-17-13(16)15-11/h2-3,7,11-12H,1,4-6H2.
What are the key properties of 5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene?
5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene has a molecular weight of 264.78 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,11-tetraene is sourced from PubChem (CID 12694994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).