13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H16N4O2S — CID 3387066

IUPAC13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOCc1cc(C)nc2sc3c(=O)n(-c4cccc(C)c4)nnc3c12
InChIInChI=1S/C18H16N4O2S/c1-10-5-4-6-13(7-10)22-18(23)16-15(20-21-22)14-12(9-24-3)8-11(2)19-17(14)25-16/h4-8H,9H2,1-3H3
InChIKeyVZNQTZLSLRSIJF-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.15
Rot. Bonds3

About 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 3387066) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID3387066
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOCc1cc(C)nc2sc3c(=O)n(-c4cccc(C)c4)nnc3c12
InChIInChI=1S/C18H16N4O2S/c1-10-5-4-6-13(7-10)22-18(23)16-15(20-21-22)14-12(9-24-3)8-11(2)19-17(14)25-16/h4-8H,9H2,1-3H3
InChIKeyVZNQTZLSLRSIJF-UHFFFAOYSA-N
XLogP3.15
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 3387066) is 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COCc1cc(C)nc2sc3c(=O)n(-c4cccc(C)c4)nnc3c12.
What is the InChIKey of 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is VZNQTZLSLRSIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-10-5-4-6-13(7-10)22-18(23)16-15(20-21-22)14-12(9-24-3)8-11(2)19-17(14)25-16/h4-8H,9H2,1-3H3.
What are the key properties of 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 352.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(methoxymethyl)-11-methyl-5-(3-methylphenyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 3387066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).