6-(2,4-dichlorophenyl)-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

C18H9Cl2N5S — CID 3078013

IUPAC6-(2,4-dichlorophenyl)-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)c(Cl)c1
InChIInChI=1S/C18H9Cl2N5S/c19-12-5-6-13(14(20)8-12)16-23-24-18-25(16)21-9-11-7-10-3-1-2-4-15(10)22-17(11)26-18/h1-9H
InChIKeyLVMFTFIISTZIPV-UHFFFAOYSA-N
MW398.28 g/mol
LogP5.15
Rot. Bonds1

About 6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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 3078013) has the molecular formula C18H9Cl2N5S and a molecular weight of 398.28 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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 CID3078013
Molecular FormulaC18H9Cl2N5S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name6-(2,4-dichlorophenyl)-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)c(Cl)c1
InChIInChI=1S/C18H9Cl2N5S/c19-12-5-6-13(14(20)8-12)16-23-24-18-25(16)21-9-11-7-10-3-1-2-4-15(10)22-17(11)26-18/h1-9H
InChIKeyLVMFTFIISTZIPV-UHFFFAOYSA-N
XLogP5.15
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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 3078013) is 6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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)c(Cl)c1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-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 LVMFTFIISTZIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2N5S/c19-12-5-6-13(14(20)8-12)16-23-24-18-25(16)21-9-11-7-10-3-1-2-4-15(10)22-17(11)26-18/h1-9H.
What are the key properties of 6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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 398.28 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-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 3078013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).