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

C17H13ClN4O2S — CID 23606271

IUPAC5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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(-c4ccccc4Cl)nnc3c12
InChIInChI=1S/C17H13ClN4O2S/c1-9-7-10(8-24-2)13-14-15(25-16(13)19-9)17(23)22(21-20-14)12-6-4-3-5-11(12)18/h3-7H,8H2,1-2H3
InChIKeyROVPTDJGMBDJJM-UHFFFAOYSA-N
MW372.84 g/mol
LogP3.50
Rot. Bonds3

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

5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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 23606271) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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 Name5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID23606271
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC Name5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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(-c4ccccc4Cl)nnc3c12
InChIInChI=1S/C17H13ClN4O2S/c1-9-7-10(8-24-2)13-14-15(25-16(13)19-9)17(23)22(21-20-14)12-6-4-3-5-11(12)18/h3-7H,8H2,1-2H3
InChIKeyROVPTDJGMBDJJM-UHFFFAOYSA-N
XLogP3.50
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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 5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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 5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 23606271) is 5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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 5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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 5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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(-c4ccccc4Cl)nnc3c12.
What is the InChIKey of 5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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 ROVPTDJGMBDJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c1-9-7-10(8-24-2)13-14-15(25-16(13)19-9)17(23)22(21-20-14)12-6-4-3-5-11(12)18/h3-7H,8H2,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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 372.84 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-13-(methoxymethyl)-11-methyl-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 23606271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).