1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C19H17ClN2O3S — CID 18083135

About 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 18083135) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 18083135
• Molecular Formula: C19H17ClN2O3S
• Molecular Weight: 388.88 g/mol
• Exact Mass: 388.06
• IUPAC Name: 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)c2ccccc2Cl)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C19H17ClN2O3S/c1-10-15-17(21-14-8-5-9-22(14)18(15)23)26-16(10)19(24)25-11(2)12-6-3-4-7-13(12)20/h3-4,6-7,11H,5,8-9H2,1-2H3
• InChIKey: YLVUQCBQKZPNOU-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.88
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The IUPAC name of 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 18083135) is 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

What is the SMILES notation for 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The canonical SMILES for 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OC(C)c2ccccc2Cl)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The InChIKey is YLVUQCBQKZPNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-10-15-17(21-14-8-5-9-22(14)18(15)23)26-16(10)19(24)25-11(2)12-6-3-4-7-13(12)20/h3-4,6-7,11H,5,8-9H2,1-2H3.

What are the key properties of 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 388.88 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 18083135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).