5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene

C15H14ClN5S — CID 42650585

IUPAC5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene
SMILESCSC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12
InChIInChI=1S/C15H14ClN5S/c1-22-15-19-14-12(13-17-6-3-7-20(13)15)9-18-21(14)11-5-2-4-10(16)8-11/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyMLSKCPIXJDOVFL-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.34
Rot. Bonds1

About 5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene

5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene (PubChem CID 42650585) has the molecular formula C15H14ClN5S and a molecular weight of 331.83 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene.

Molecular Properties

Compound Name5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene
PubChem CID42650585
Molecular FormulaC15H14ClN5S
Molecular Weight331.83 g/mol
Exact Mass331.07
IUPAC Name5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene
SMILESCSC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12
InChIInChI=1S/C15H14ClN5S/c1-22-15-19-14-12(13-17-6-3-7-20(13)15)9-18-21(14)11-5-2-4-10(16)8-11/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyMLSKCPIXJDOVFL-UHFFFAOYSA-N
XLogP3.34
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene?
The IUPAC name of 5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene (CID 42650585) is 5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene.
What is the SMILES notation for 5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene?
The canonical SMILES for 5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene is CSC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12.
What is the InChIKey of 5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene?
The InChIKey is MLSKCPIXJDOVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5S/c1-22-15-19-14-12(13-17-6-3-7-20(13)15)9-18-21(14)11-5-2-4-10(16)8-11/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene?
5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene has a molecular weight of 331.83 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene is sourced from PubChem (CID 42650585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).