5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C16H11ClN4OS — CID 23606278

IUPAC5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc2c(nc1C)sc1c(=O)n(-c3cccc(Cl)c3)nnc12
InChIInChI=1S/C16H11ClN4OS/c1-8-6-12-13-14(23-15(12)18-9(8)2)16(22)21(20-19-13)11-5-3-4-10(17)7-11/h3-7H,1-2H3
InChIKeyAKQGMJZRJHYVMB-UHFFFAOYSA-N
MW342.81 g/mol
LogP3.66
Rot. Bonds1

About 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 23606278) has the molecular formula C16H11ClN4OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID23606278
Molecular FormulaC16H11ClN4OS
Molecular Weight342.81 g/mol
Exact Mass342.03
IUPAC Name5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc2c(nc1C)sc1c(=O)n(-c3cccc(Cl)c3)nnc12
InChIInChI=1S/C16H11ClN4OS/c1-8-6-12-13-14(23-15(12)18-9(8)2)16(22)21(20-19-13)11-5-3-4-10(17)7-11/h3-7H,1-2H3
InChIKeyAKQGMJZRJHYVMB-UHFFFAOYSA-N
XLogP3.66
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 23606278) is 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc2c(nc1C)sc1c(=O)n(-c3cccc(Cl)c3)nnc12.
What is the InChIKey of 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is AKQGMJZRJHYVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4OS/c1-8-6-12-13-14(23-15(12)18-9(8)2)16(22)21(20-19-13)11-5-3-4-10(17)7-11/h3-7H,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 342.81 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-11,12-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 23606278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).