7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C11H11N5S2 — CID 619350

IUPAC7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCSc1nc2sc3c(c2c2nnnn12)CCCC3
InChIInChI=1S/C11H11N5S2/c1-17-11-12-10-8(9-13-14-15-16(9)11)6-4-2-3-5-7(6)18-10/h2-5H2,1H3
InChIKeyXXFQJGPMNGGNPG-UHFFFAOYSA-N
MW277.38 g/mol
LogP2.33
Rot. Bonds1

About 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 619350) has the molecular formula C11H11N5S2 and a molecular weight of 277.38 g/mol. Its IUPAC name is 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID619350
Molecular FormulaC11H11N5S2
Molecular Weight277.38 g/mol
Exact Mass277.05
IUPAC Name7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCSc1nc2sc3c(c2c2nnnn12)CCCC3
InChIInChI=1S/C11H11N5S2/c1-17-11-12-10-8(9-13-14-15-16(9)11)6-4-2-3-5-7(6)18-10/h2-5H2,1H3
InChIKeyXXFQJGPMNGGNPG-UHFFFAOYSA-N
XLogP2.33
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 619350) is 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CSc1nc2sc3c(c2c2nnnn12)CCCC3.
What is the InChIKey of 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is XXFQJGPMNGGNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S2/c1-17-11-12-10-8(9-13-14-15-16(9)11)6-4-2-3-5-7(6)18-10/h2-5H2,1H3.
What are the key properties of 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 277.38 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 619350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).