15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene

C16H16ClN3S — CID 23765773

IUPAC15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
SMILESCCCc1c2c(nc3sc4c(Cl)ncnc4c13)CCCC2
InChIInChI=1S/C16H16ClN3S/c1-2-5-10-9-6-3-4-7-11(9)20-16-12(10)13-14(21-16)15(17)19-8-18-13/h8H,2-7H2,1H3
InChIKeyASRNJFAMUFFLCF-UHFFFAOYSA-N
MW317.85 g/mol
LogP4.72
Rot. Bonds2

About 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene

15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene (PubChem CID 23765773) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene.

Molecular Properties

Compound Name15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
PubChem CID23765773
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
SMILESCCCc1c2c(nc3sc4c(Cl)ncnc4c13)CCCC2
InChIInChI=1S/C16H16ClN3S/c1-2-5-10-9-6-3-4-7-11(9)20-16-12(10)13-14(21-16)15(17)19-8-18-13/h8H,2-7H2,1H3
InChIKeyASRNJFAMUFFLCF-UHFFFAOYSA-N
XLogP4.72
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The IUPAC name of 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene (CID 23765773) is 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene.
What is the SMILES notation for 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The canonical SMILES for 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene is CCCc1c2c(nc3sc4c(Cl)ncnc4c13)CCCC2.
What is the InChIKey of 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The InChIKey is ASRNJFAMUFFLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c1-2-5-10-9-6-3-4-7-11(9)20-16-12(10)13-14(21-16)15(17)19-8-18-13/h8H,2-7H2,1H3.
What are the key properties of 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene has a molecular weight of 317.85 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-9-propyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene is sourced from PubChem (CID 23765773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).