13-chloro-8-ethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

C15H14ClN3S — CID 914701

IUPAC13-chloro-8-ethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCCc1nc2sc3c(Cl)ncnc3c2c2c1CCCC2
InChIInChI=1S/C15H14ClN3S/c1-2-10-8-5-3-4-6-9(8)11-12-13(20-15(11)19-10)14(16)18-7-17-12/h7H,2-6H2,1H3
InChIKeyHBBIIEOBKUAYAG-UHFFFAOYSA-N
MW303.82 g/mol
LogP4.33
Rot. Bonds1

About 13-chloro-8-ethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

13-chloro-8-ethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 914701) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 13-chloro-8-ethyl-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-chloro-8-ethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID914701
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name13-chloro-8-ethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCCc1nc2sc3c(Cl)ncnc3c2c2c1CCCC2
InChIInChI=1S/C15H14ClN3S/c1-2-10-8-5-3-4-6-9(8)11-12-13(20-15(11)19-10)14(16)18-7-17-12/h7H,2-6H2,1H3
InChIKeyHBBIIEOBKUAYAG-UHFFFAOYSA-N
XLogP4.33
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-8-ethyl-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-chloro-8-ethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 914701) is 13-chloro-8-ethyl-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-chloro-8-ethyl-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-chloro-8-ethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is CCc1nc2sc3c(Cl)ncnc3c2c2c1CCCC2.
What is the InChIKey of 13-chloro-8-ethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is HBBIIEOBKUAYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-2-10-8-5-3-4-6-9(8)11-12-13(20-15(11)19-10)14(16)18-7-17-12/h7H,2-6H2,1H3.
What are the key properties of 13-chloro-8-ethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
13-chloro-8-ethyl-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 303.82 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-8-ethyl-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 914701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).