14-methylsulfanyl-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

C12H9N5S2 — CID 135906657

IUPAC14-methylsulfanyl-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
SMILESCSc1nnc2c3c(cnn12)Sc1ccccc1N3
InChIInChI=1S/C12H9N5S2/c1-18-12-16-15-11-10-9(6-13-17(11)12)19-8-5-3-2-4-7(8)14-10/h2-6,14H,1H3
InChIKeyTYFCBKAUWVSVGM-UHFFFAOYSA-N
MW287.37 g/mol
LogP3.05
Rot. Bonds1

About 14-methylsulfanyl-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-methylsulfanyl-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 135906657) has the molecular formula C12H9N5S2 and a molecular weight of 287.37 g/mol. Its IUPAC name is 14-methylsulfanyl-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-methylsulfanyl-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 CID135906657
Molecular FormulaC12H9N5S2
Molecular Weight287.37 g/mol
Exact Mass287.03
IUPAC Name14-methylsulfanyl-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
SMILESCSc1nnc2c3c(cnn12)Sc1ccccc1N3
InChIInChI=1S/C12H9N5S2/c1-18-12-16-15-11-10-9(6-13-17(11)12)19-8-5-3-2-4-7(8)14-10/h2-6,14H,1H3
InChIKeyTYFCBKAUWVSVGM-UHFFFAOYSA-N
XLogP3.05
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 14-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-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 135906657) is 14-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-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 CSc1nnc2c3c(cnn12)Sc1ccccc1N3.
What is the InChIKey of 14-methylsulfanyl-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 TYFCBKAUWVSVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5S2/c1-18-12-16-15-11-10-9(6-13-17(11)12)19-8-5-3-2-4-7(8)14-10/h2-6,14H,1H3.
What are the key properties of 14-methylsulfanyl-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-methylsulfanyl-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 287.37 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylsulfanyl-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 135906657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).