ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H30N2O4S2 — CID 1177896

About ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1177896) has the molecular formula C25H30N2O4S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 1177896
• Molecular Formula: C25H30N2O4S2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.16
• IUPAC Name: ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C25H30N2O4S2/c1-5-31-24(30)21-15-11-10-14(25(2,3)4)12-18(15)33-23(21)27-20(28)13-19-22(29)26-16-8-6-7-9-17(16)32-19/h6-9,14,19H,5,10-13H2,1-4H3,(H,26,29)(H,27,28)/t14-,19+/m0/s1
• InChIKey: AWIYWJWLKILPGQ-IFXJQAMLSA-N
• XLogP: 5.52
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1177896) is ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@H](C(C)(C)C)C2.

What is the InChIKey of ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is AWIYWJWLKILPGQ-IFXJQAMLSA-N. The full InChI is InChI=1S/C25H30N2O4S2/c1-5-31-24(30)21-15-11-10-14(25(2,3)4)12-18(15)33-23(21)27-20(28)13-19-22(29)26-16-8-6-7-9-17(16)32-19/h6-9,14,19H,5,10-13H2,1-4H3,(H,26,29)(H,27,28)/t14-,19+/m0/s1.

What are the key properties of ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1177896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).