[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C22H24N2O4S — CID 7860531

About [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7860531) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 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] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
• PubChem CID: 7860531
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)/C=C/c3ccco3)c2C#N)C1
• InChI: InChI=1S/C22H24N2O4S/c1-22(2,3)14-6-8-16-17(12-23)21(29-18(16)11-14)24-19(25)13-28-20(26)9-7-15-5-4-10-27-15/h4-5,7,9-10,14H,6,8,11,13H2,1-3H3,(H,24,25)/b9-7+/t14-/m0/s1
• InChIKey: KTWRIUTZAKPOAA-KGXGESDWSA-N
• XLogP: 4.56
• TPSA: 92.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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] (E)-3-(furan-2-yl)prop-2-enoate?

The IUPAC name of [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7860531) is [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

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] (E)-3-(furan-2-yl)prop-2-enoate?

The canonical SMILES for [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)/C=C/c3ccco3)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] (E)-3-(furan-2-yl)prop-2-enoate?

The InChIKey is KTWRIUTZAKPOAA-KGXGESDWSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-22(2,3)14-6-8-16-17(12-23)21(29-18(16)11-14)24-19(25)13-28-20(26)9-7-15-5-4-10-27-15/h4-5,7,9-10,14H,6,8,11,13H2,1-3H3,(H,24,25)/b9-7+/t14-/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] (E)-3-(furan-2-yl)prop-2-enoate?

[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 412.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7860531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).