6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene

C19H11Cl2N5S — CID 3078017

IUPAC6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene
SMILESCc1ccc2nc3c(cc2c1)C=Nn1c(nnc1-c1ccc(Cl)cc1Cl)S3
InChIInChI=1S/C19H11Cl2N5S/c1-10-2-5-16-11(6-10)7-12-9-22-26-17(14-4-3-13(20)8-15(14)21)24-25-19(26)27-18(12)23-16/h2-9H,1H3
InChIKeyXTOLFUVRDUONHL-UHFFFAOYSA-N
MW412.31 g/mol
LogP5.46
Rot. Bonds1

About 6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene

6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene (PubChem CID 3078017) has the molecular formula C19H11Cl2N5S and a molecular weight of 412.31 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene
PubChem CID3078017
Molecular FormulaC19H11Cl2N5S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene
SMILESCc1ccc2nc3c(cc2c1)C=Nn1c(nnc1-c1ccc(Cl)cc1Cl)S3
InChIInChI=1S/C19H11Cl2N5S/c1-10-2-5-16-11(6-10)7-12-9-22-26-17(14-4-3-13(20)8-15(14)21)24-25-19(26)27-18(12)23-16/h2-9H,1H3
InChIKeyXTOLFUVRDUONHL-UHFFFAOYSA-N
XLogP5.46
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene?
The IUPAC name of 6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene (CID 3078017) is 6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene?
The canonical SMILES for 6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene is Cc1ccc2nc3c(cc2c1)C=Nn1c(nnc1-c1ccc(Cl)cc1Cl)S3.
What is the InChIKey of 6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene?
The InChIKey is XTOLFUVRDUONHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N5S/c1-10-2-5-16-11(6-10)7-12-9-22-26-17(14-4-3-13(20)8-15(14)21)24-25-19(26)27-18(12)23-16/h2-9H,1H3.
What are the key properties of 6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene?
6-(2,4-dichlorophenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene has a molecular weight of 412.31 g/mol, XLogP of 5.46, 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)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene is sourced from PubChem (CID 3078017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).