[2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

C21H19F2N3O4S — CID 55469010

About [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

[2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (PubChem CID 55469010) has the molecular formula C21H19F2N3O4S and a molecular weight of 447.46 g/mol. Its IUPAC name is [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

• Compound Name: [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 55469010
• Molecular Formula: C21H19F2N3O4S
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.11
• IUPAC Name: [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
• SMILES: Cc1c(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C21H19F2N3O4S/c1-11-17-19(25-15-5-3-2-4-6-26(15)20(17)28)31-18(11)21(29)30-10-16(27)24-14-8-12(22)7-13(23)9-14/h7-9H,2-6,10H2,1H3,(H,24,27)
• InChIKey: QSLOHEJBIWVOSF-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (CID 55469010) is [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

What is the SMILES notation for [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The canonical SMILES for [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The InChIKey is QSLOHEJBIWVOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4S/c1-11-17-19(25-15-5-3-2-4-6-26(15)20(17)28)31-18(11)21(29)30-10-16(27)24-14-8-12(22)7-13(23)9-14/h7-9H,2-6,10H2,1H3,(H,24,27).

What are the key properties of [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

[2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 447.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-difluoroanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 55469010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).