[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate

C27H26N2O5S — CID 39378508

About [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate

[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate (PubChem CID 39378508) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate
• PubChem CID: 39378508
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(-c4ccc(C=O)o4)cc3)c2C#N)C1
• InChI: InChI=1S/C27H26N2O5S/c1-27(2,3)18-8-10-20-21(13-28)25(35-23(20)12-18)29-24(31)15-33-26(32)17-6-4-16(5-7-17)22-11-9-19(14-30)34-22/h4-7,9,11,14,18H,8,10,12,15H2,1-3H3,(H,29,31)/t18-/m0/s1
• InChIKey: BMYHJTYZSAFIRJ-SFHVURJKSA-N
• XLogP: 5.64
• TPSA: 109.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate?

The IUPAC name of [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate (CID 39378508) is [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate.

What is the SMILES notation for [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate?

The canonical SMILES for [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(-c4ccc(C=O)o4)cc3)c2C#N)C1.

What is the InChIKey of [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate?

The InChIKey is BMYHJTYZSAFIRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-27(2,3)18-8-10-20-21(13-28)25(35-23(20)12-18)29-24(31)15-33-26(32)17-6-4-16(5-7-17)22-11-9-19(14-30)34-22/h4-7,9,11,14,18H,8,10,12,15H2,1-3H3,(H,29,31)/t18-/m0/s1.

What are the key properties of [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate?

[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate has a molecular weight of 490.58 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 39378508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).