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

C20H18FN3O4S — CID 7583518

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

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 7583518) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 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: [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 7583518
• Molecular Formula: C20H18FN3O4S
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.10
• IUPAC Name: [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• SMILES: Cc1ccc(NC(=O)COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c(F)c1
• InChI: InChI=1S/C20H18FN3O4S/c1-10-5-6-13(12(21)8-10)22-15(25)9-28-20(27)17-11(2)16-18(29-17)23-14-4-3-7-24(14)19(16)26/h5-6,8H,3-4,7,9H2,1-2H3,(H,22,25)
• InChIKey: MZQNBMBFYSHKCK-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 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 [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7583518) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 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 [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 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 [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c(F)c1.

What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 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 MZQNBMBFYSHKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-10-5-6-13(12(21)8-10)22-15(25)9-28-20(27)17-11(2)16-18(29-17)23-14-4-3-7-24(14)19(16)26/h5-6,8H,3-4,7,9H2,1-2H3,(H,22,25).

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

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 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 415.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 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 7583518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).