14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene

C13H11N5S2 — CID 135906655

IUPAC14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
SMILESCCSc1nnc2c3c(cnn12)Sc1ccccc1N3
InChIInChI=1S/C13H11N5S2/c1-2-19-13-17-16-12-11-10(7-14-18(12)13)20-9-6-4-3-5-8(9)15-11/h3-7,15H,2H2,1H3
InChIKeyDXDQSLAJAOBUGM-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.44
Rot. Bonds2

About 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene

14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene (PubChem CID 135906655) has the molecular formula C13H11N5S2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene.

Molecular Properties

Compound Name14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
PubChem CID135906655
Molecular FormulaC13H11N5S2
Molecular Weight301.40 g/mol
Exact Mass301.05
IUPAC Name14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
SMILESCCSc1nnc2c3c(cnn12)Sc1ccccc1N3
InChIInChI=1S/C13H11N5S2/c1-2-19-13-17-16-12-11-10(7-14-18(12)13)20-9-6-4-3-5-8(9)15-11/h3-7,15H,2H2,1H3
InChIKeyDXDQSLAJAOBUGM-UHFFFAOYSA-N
XLogP3.44
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The IUPAC name of 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene (CID 135906655) is 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene.
What is the SMILES notation for 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The canonical SMILES for 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene is CCSc1nnc2c3c(cnn12)Sc1ccccc1N3.
What is the InChIKey of 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The InChIKey is DXDQSLAJAOBUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5S2/c1-2-19-13-17-16-12-11-10(7-14-18(12)13)20-9-6-4-3-5-8(9)15-11/h3-7,15H,2H2,1H3.
What are the key properties of 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene has a molecular weight of 301.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethylsulfanyl-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene is sourced from PubChem (CID 135906655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).