6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

C18H12N6OS — CID 66617405

IUPAC6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
SMILESCSc1ncc2c(=O)n3c(nc2n1)c1ccccc1n3-c1ccccn1
InChIInChI=1S/C18H12N6OS/c1-26-18-20-10-12-15(22-18)21-16-11-6-2-3-7-13(11)23(24(16)17(12)25)14-8-4-5-9-19-14/h2-10H,1H3
InChIKeySPIWCPNTFXPHNV-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.70
Rot. Bonds2

About 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (PubChem CID 66617405) has the molecular formula C18H12N6OS and a molecular weight of 360.40 g/mol. Its IUPAC name is 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

Molecular Properties

Compound Name6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
PubChem CID66617405
Molecular FormulaC18H12N6OS
Molecular Weight360.40 g/mol
Exact Mass360.08
IUPAC Name6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
SMILESCSc1ncc2c(=O)n3c(nc2n1)c1ccccc1n3-c1ccccn1
InChIInChI=1S/C18H12N6OS/c1-26-18-20-10-12-15(22-18)21-16-11-6-2-3-7-13(11)23(24(16)17(12)25)14-8-4-5-9-19-14/h2-10H,1H3
InChIKeySPIWCPNTFXPHNV-UHFFFAOYSA-N
XLogP2.70
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?
The IUPAC name of 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (CID 66617405) is 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.
What is the SMILES notation for 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?
The canonical SMILES for 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is CSc1ncc2c(=O)n3c(nc2n1)c1ccccc1n3-c1ccccn1.
What is the InChIKey of 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?
The InChIKey is SPIWCPNTFXPHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6OS/c1-26-18-20-10-12-15(22-18)21-16-11-6-2-3-7-13(11)23(24(16)17(12)25)14-8-4-5-9-19-14/h2-10H,1H3.
What are the key properties of 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?
6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one has a molecular weight of 360.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is sourced from PubChem (CID 66617405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).