3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile

C22H15ClN6S — CID 87196304

IUPAC3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile
SMILESCCSc1cc(Cl)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(C#N)c1
InChIInChI=1S/C22H15ClN6S/c1-2-30-13-8-12(10-24)18(16(23)9-13)22-28-19-14-5-7-25-11-17(14)27-21-15(20(19)29-22)4-3-6-26-21/h3-9,11H,2H2,1H3,(H,26,27)(H,28,29)
InChIKeyRVTIJYUANBXUGJ-UHFFFAOYSA-N
MW430.92 g/mol
LogP5.89
Rot. Bonds3

About 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile

3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile (PubChem CID 87196304) has the molecular formula C22H15ClN6S and a molecular weight of 430.92 g/mol. Its IUPAC name is 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile
PubChem CID87196304
Molecular FormulaC22H15ClN6S
Molecular Weight430.92 g/mol
Exact Mass430.08
IUPAC Name3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile
SMILESCCSc1cc(Cl)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(C#N)c1
InChIInChI=1S/C22H15ClN6S/c1-2-30-13-8-12(10-24)18(16(23)9-13)22-28-19-14-5-7-25-11-17(14)27-21-15(20(19)29-22)4-3-6-26-21/h3-9,11H,2H2,1H3,(H,26,27)(H,28,29)
InChIKeyRVTIJYUANBXUGJ-UHFFFAOYSA-N
XLogP5.89
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile?
The IUPAC name of 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile (CID 87196304) is 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile.
What is the SMILES notation for 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile?
The canonical SMILES for 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile is CCSc1cc(Cl)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(C#N)c1.
What is the InChIKey of 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile?
The InChIKey is RVTIJYUANBXUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6S/c1-2-30-13-8-12(10-24)18(16(23)9-13)22-28-19-14-5-7-25-11-17(14)27-21-15(20(19)29-22)4-3-6-26-21/h3-9,11H,2H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile?
3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile has a molecular weight of 430.92 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile is sourced from PubChem (CID 87196304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).