13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

C21H24ClN3S2 — CID 3444670

IUPAC13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCC(Cl)=CCSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCCC3
InChIInChI=1S/C21H24ClN3S2/c1-12(2)10-16-14-6-4-5-7-15(14)17-18-19(27-20(17)25-16)21(24-11-23-18)26-9-8-13(3)22/h8,11-12H,4-7,9-10H2,1-3H3
InChIKeyNZCANRGMXPANCM-UHFFFAOYSA-N
MW418.03 g/mol
LogP6.55
Rot. Bonds5

About 13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 3444670) has the molecular formula C21H24ClN3S2 and a molecular weight of 418.03 g/mol. Its IUPAC name is 13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-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-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID3444670
Molecular FormulaC21H24ClN3S2
Molecular Weight418.03 g/mol
Exact Mass417.11
IUPAC Name13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCC(Cl)=CCSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCCC3
InChIInChI=1S/C21H24ClN3S2/c1-12(2)10-16-14-6-4-5-7-15(14)17-18-19(27-20(17)25-16)21(24-11-23-18)26-9-8-13(3)22/h8,11-12H,4-7,9-10H2,1-3H3
InChIKeyNZCANRGMXPANCM-UHFFFAOYSA-N
XLogP6.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.03
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-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-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-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-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 3444670) is 13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-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-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-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-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is CC(Cl)=CCSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCCC3.
What is the InChIKey of 13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is NZCANRGMXPANCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3S2/c1-12(2)10-16-14-6-4-5-7-15(14)17-18-19(27-20(17)25-16)21(24-11-23-18)26-9-8-13(3)22/h8,11-12H,4-7,9-10H2,1-3H3.
What are the key properties of 13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-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 418.03 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-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 3444670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).