12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C17H16N4OS — CID 42629948

IUPAC12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4cscc4C)n3c2n1
InChIInChI=1S/C17H16N4OS/c1-9-7-23-8-12(9)16-19-11(3)15-10(2)18-13-5-6-14(22-4)20-17(13)21(15)16/h5-8H,1-4H3
InChIKeyQMIXNJHFZFSXBS-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.94
Rot. Bonds2

About 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 42629948) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID42629948
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4cscc4C)n3c2n1
InChIInChI=1S/C17H16N4OS/c1-9-7-23-8-12(9)16-19-11(3)15-10(2)18-13-5-6-14(22-4)20-17(13)21(15)16/h5-8H,1-4H3
InChIKeyQMIXNJHFZFSXBS-UHFFFAOYSA-N
XLogP3.94
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 42629948) is 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C)nc(-c4cscc4C)n3c2n1.
What is the InChIKey of 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is QMIXNJHFZFSXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-9-7-23-8-12(9)16-19-11(3)15-10(2)18-13-5-6-14(22-4)20-17(13)21(15)16/h5-8H,1-4H3.
What are the key properties of 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 324.41 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 42629948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).