[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C20H18FN3O4S — CID 7583645

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 7583645) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 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: [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 7583645
• Molecular Formula: C20H18FN3O4S
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.10
• IUPAC Name: [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 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)O[C@@H](C)C(=O)Nc2ccccc2F)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C20H18FN3O4S/c1-10-15-18(23-14-8-5-9-24(14)19(15)26)29-16(10)20(27)28-11(2)17(25)22-13-7-4-3-6-12(13)21/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,22,25)/t11-/m0/s1
• InChIKey: PGZSCJQCVHNKDB-NSHDSACASA-N
• XLogP: 3.04
• 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	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 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 [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7583645) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 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 [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 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 [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 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)O[C@@H](C)C(=O)Nc2ccccc2F)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 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 PGZSCJQCVHNKDB-NSHDSACASA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-10-15-18(23-14-8-5-9-24(14)19(15)26)29-16(10)20(27)28-11(2)17(25)22-13-7-4-3-6-12(13)21/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,22,25)/t11-/m0/s1.

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

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 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 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 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 7583645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).