6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene

C18H10ClN5S — CID 3078012

IUPAC6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
SMILESClc1ccc(-c2nnc3n2N=Cc2cc4ccccc4nc2S3)cc1
InChIInChI=1S/C18H10ClN5S/c19-14-7-5-11(6-8-14)16-22-23-18-24(16)20-10-13-9-12-3-1-2-4-15(12)21-17(13)25-18/h1-10H
InChIKeyQALAKHXWSGYCOM-UHFFFAOYSA-N
MW363.83 g/mol
LogP4.49
Rot. Bonds1

About 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene

6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene (PubChem CID 3078012) has the molecular formula C18H10ClN5S and a molecular weight of 363.83 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
PubChem CID3078012
Molecular FormulaC18H10ClN5S
Molecular Weight363.83 g/mol
Exact Mass363.03
IUPAC Name6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
SMILESClc1ccc(-c2nnc3n2N=Cc2cc4ccccc4nc2S3)cc1
InChIInChI=1S/C18H10ClN5S/c19-14-7-5-11(6-8-14)16-22-23-18-24(16)20-10-13-9-12-3-1-2-4-15(12)21-17(13)25-18/h1-10H
InChIKeyQALAKHXWSGYCOM-UHFFFAOYSA-N
XLogP4.49
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
The IUPAC name of 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene (CID 3078012) is 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene.
What is the SMILES notation for 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
The canonical SMILES for 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene is Clc1ccc(-c2nnc3n2N=Cc2cc4ccccc4nc2S3)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
The InChIKey is QALAKHXWSGYCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN5S/c19-14-7-5-11(6-8-14)16-22-23-18-24(16)20-10-13-9-12-3-1-2-4-15(12)21-17(13)25-18/h1-10H.
What are the key properties of 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene has a molecular weight of 363.83 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene is sourced from PubChem (CID 3078012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).