11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C12H13N5O2S — CID 16653572

IUPAC11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCCn1ccc2c(cnc3nc(SC)nn32)c1=O
InChIInChI=1S/C12H13N5O2S/c1-19-6-5-16-4-3-9-8(10(16)18)7-13-11-14-12(20-2)15-17(9)11/h3-4,7H,5-6H2,1-2H3
InChIKeyFUHSSEIWXMMCNC-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.81
Rot. Bonds4

About 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653572) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653572
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCCn1ccc2c(cnc3nc(SC)nn32)c1=O
InChIInChI=1S/C12H13N5O2S/c1-19-6-5-16-4-3-9-8(10(16)18)7-13-11-14-12(20-2)15-17(9)11/h3-4,7H,5-6H2,1-2H3
InChIKeyFUHSSEIWXMMCNC-UHFFFAOYSA-N
XLogP0.81
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653572) is 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COCCn1ccc2c(cnc3nc(SC)nn32)c1=O.
What is the InChIKey of 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is FUHSSEIWXMMCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-19-6-5-16-4-3-9-8(10(16)18)7-13-11-14-12(20-2)15-17(9)11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 291.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyethyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 16653572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).