13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene

C11H9N5S — CID 13402042

IUPAC13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene
SMILESCc1ccc2c3c(sc2n1)C1=NCCN1N=N3
InChIInChI=1S/C11H9N5S/c1-6-2-3-7-8-9(17-11(7)13-6)10-12-4-5-16(10)15-14-8/h2-3H,4-5H2,1H3
InChIKeyZHVIHCLATRZJHZ-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.68
Rot. Bonds

About 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene

13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene (PubChem CID 13402042) has the molecular formula C11H9N5S and a molecular weight of 243.29 g/mol. Its IUPAC name is 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene.

Molecular Properties

Compound Name13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene
PubChem CID13402042
Molecular FormulaC11H9N5S
Molecular Weight243.29 g/mol
Exact Mass243.06
IUPAC Name13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene
SMILESCc1ccc2c3c(sc2n1)C1=NCCN1N=N3
InChIInChI=1S/C11H9N5S/c1-6-2-3-7-8-9(17-11(7)13-6)10-12-4-5-16(10)15-14-8/h2-3H,4-5H2,1H3
InChIKeyZHVIHCLATRZJHZ-UHFFFAOYSA-N
XLogP2.68
TPSA53.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene?
The IUPAC name of 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene (CID 13402042) is 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene.
What is the SMILES notation for 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene?
The canonical SMILES for 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene is Cc1ccc2c3c(sc2n1)C1=NCCN1N=N3.
What is the InChIKey of 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene?
The InChIKey is ZHVIHCLATRZJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5S/c1-6-2-3-7-8-9(17-11(7)13-6)10-12-4-5-16(10)15-14-8/h2-3H,4-5H2,1H3.
What are the key properties of 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene?
13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene has a molecular weight of 243.29 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-16-thia-3,6,7,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene is sourced from PubChem (CID 13402042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).