5-[(2-chlorophenyl)methyl]-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C17H13ClN4OS — CID 998877

IUPAC5-[(2-chlorophenyl)methyl]-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3Cl)nnc12
InChIInChI=1S/C17H13ClN4OS/c1-9-7-10(2)19-16-13(9)14-15(24-16)17(23)22(21-20-14)8-11-5-3-4-6-12(11)18/h3-7H,8H2,1-2H3
InChIKeyLRNLNRXQRFUEAW-UHFFFAOYSA-N
MW356.84 g/mol
LogP3.72
Rot. Bonds2

About 5-[(2-chlorophenyl)methyl]-11,13-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-[(2-chlorophenyl)methyl]-11,13-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 998877) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-11,13-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-[(2-chlorophenyl)methyl]-11,13-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 CID998877
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name5-[(2-chlorophenyl)methyl]-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3Cl)nnc12
InChIInChI=1S/C17H13ClN4OS/c1-9-7-10(2)19-16-13(9)14-15(24-16)17(23)22(21-20-14)8-11-5-3-4-6-12(11)18/h3-7H,8H2,1-2H3
InChIKeyLRNLNRXQRFUEAW-UHFFFAOYSA-N
XLogP3.72
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(2-chlorophenyl)methyl]-11,13-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-[(2-chlorophenyl)methyl]-11,13-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-[(2-chlorophenyl)methyl]-11,13-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 998877) is 5-[(2-chlorophenyl)methyl]-11,13-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-[(2-chlorophenyl)methyl]-11,13-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-[(2-chlorophenyl)methyl]-11,13-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 Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3Cl)nnc12.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-11,13-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 LRNLNRXQRFUEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-9-7-10(2)19-16-13(9)14-15(24-16)17(23)22(21-20-14)8-11-5-3-4-6-12(11)18/h3-7H,8H2,1-2H3.
What are the key properties of 5-[(2-chlorophenyl)methyl]-11,13-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-[(2-chlorophenyl)methyl]-11,13-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 356.84 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-11,13-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 998877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).