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

C20H16ClN3O3S — CID 27042295

IUPAC(4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)OCc3ccc(Cl)cc3)cnc12
InChIInChI=1S/C20H16ClN3O3S/c1-11-7-12(2)23-19-16(11)17-18(28-19)20(26)24(10-22-17)8-15(25)27-9-13-3-5-14(21)6-4-13/h3-7,10H,8-9H2,1-2H3
InChIKeyKQNRATKXPXTFKH-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.02
Rot. Bonds4

About (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate

(4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate (PubChem CID 27042295) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
PubChem CID27042295
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name(4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)OCc3ccc(Cl)cc3)cnc12
InChIInChI=1S/C20H16ClN3O3S/c1-11-7-12(2)23-19-16(11)17-18(28-19)20(26)24(10-22-17)8-15(25)27-9-13-3-5-14(21)6-4-13/h3-7,10H,8-9H2,1-2H3
InChIKeyKQNRATKXPXTFKH-UHFFFAOYSA-N
XLogP4.02
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
The IUPAC name of (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate (CID 27042295) is (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate is Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)OCc3ccc(Cl)cc3)cnc12.
What is the InChIKey of (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
The InChIKey is KQNRATKXPXTFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-11-7-12(2)23-19-16(11)17-18(28-19)20(26)24(10-22-17)8-15(25)27-9-13-3-5-14(21)6-4-13/h3-7,10H,8-9H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
(4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate has a molecular weight of 413.89 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate is sourced from PubChem (CID 27042295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).