13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

C23H21Cl2N3S2 — CID 3831785

IUPAC13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCCCc1nc2sc3c(SCc4c(Cl)cccc4Cl)ncnc3c2c2c1CCCC2
InChIInChI=1S/C23H21Cl2N3S2/c1-2-6-18-13-7-3-4-8-14(13)19-20-21(30-22(19)28-18)23(27-12-26-20)29-11-15-16(24)9-5-10-17(15)25/h5,9-10,12H,2-4,6-8,11H2,1H3
InChIKeyNQABUQGMDPHHOP-UHFFFAOYSA-N
MW474.48 g/mol
LogP7.67
Rot. Bonds5

About 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 3831785) has the molecular formula C23H21Cl2N3S2 and a molecular weight of 474.48 g/mol. Its IUPAC name is 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID3831785
Molecular FormulaC23H21Cl2N3S2
Molecular Weight474.48 g/mol
Exact Mass473.06
IUPAC Name13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCCCc1nc2sc3c(SCc4c(Cl)cccc4Cl)ncnc3c2c2c1CCCC2
InChIInChI=1S/C23H21Cl2N3S2/c1-2-6-18-13-7-3-4-8-14(13)19-20-21(30-22(19)28-18)23(27-12-26-20)29-11-15-16(24)9-5-10-17(15)25/h5,9-10,12H,2-4,6-8,11H2,1H3
InChIKeyNQABUQGMDPHHOP-UHFFFAOYSA-N
XLogP7.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The IUPAC name of 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 3831785) is 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.
What is the SMILES notation for 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The canonical SMILES for 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is CCCc1nc2sc3c(SCc4c(Cl)cccc4Cl)ncnc3c2c2c1CCCC2.
What is the InChIKey of 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is NQABUQGMDPHHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3S2/c1-2-6-18-13-7-3-4-8-14(13)19-20-21(30-22(19)28-18)23(27-12-26-20)29-11-15-16(24)9-5-10-17(15)25/h5,9-10,12H,2-4,6-8,11H2,1H3.
What are the key properties of 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene has a molecular weight of 474.48 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is sourced from PubChem (CID 3831785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).