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

C19H19N3O4S2 — CID 7583560

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

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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 7583560) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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: [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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: 7583560
• Molecular Formula: C19H19N3O4S2
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.08
• IUPAC Name: [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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)OCC(=O)N[C@@H](C)c2cccs2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C19H19N3O4S2/c1-10-15-17(21-13-6-3-7-22(13)18(15)24)28-16(10)19(25)26-9-14(23)20-11(2)12-5-4-8-27-12/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,20,23)/t11-/m0/s1
• InChIKey: KMQUMOPZBJXZBX-NSHDSACASA-N
• XLogP: 2.81
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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 [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7583560) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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 [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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 [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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)OCC(=O)N[C@@H](C)c2cccs2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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 KMQUMOPZBJXZBX-NSHDSACASA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-10-15-17(21-13-6-3-7-22(13)18(15)24)28-16(10)19(25)26-9-14(23)20-11(2)12-5-4-8-27-12/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,20,23)/t11-/m0/s1.

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

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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 417.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]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 7583560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).