(E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide

C23H24N2O3S — CID 1022777

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide (PubChem CID 1022777) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide
• PubChem CID: 1022777
• Molecular Formula: C23H24N2O3S
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.15
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2C#N)C1
• InChI: InChI=1S/C23H24N2O3S/c1-23(2,3)15-6-7-16-17(12-24)22(29-20(16)11-15)25-21(26)9-5-14-4-8-18-19(10-14)28-13-27-18/h4-5,8-10,15H,6-7,11,13H2,1-3H3,(H,25,26)/b9-5+/t15-/m0/s1
• InChIKey: JQWPQTDNVBMVLT-BOSPYUDASA-N
• XLogP: 5.15
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide (CID 1022777) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2C#N)C1.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide?

The InChIKey is JQWPQTDNVBMVLT-BOSPYUDASA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-23(2,3)15-6-7-16-17(12-24)22(29-20(16)11-15)25-21(26)9-5-14-4-8-18-19(10-14)28-13-27-18/h4-5,8-10,15H,6-7,11,13H2,1-3H3,(H,25,26)/b9-5+/t15-/m0/s1.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide?

(E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide has a molecular weight of 408.52 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 1022777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).