S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate

C25H28O6S — CID 167527726

About S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate

S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate (PubChem CID 167527726) has the molecular formula C25H28O6S and a molecular weight of 456.56 g/mol. Its IUPAC name is S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate.

Molecular Properties

• Compound Name: S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate
• PubChem CID: 167527726
• Molecular Formula: C25H28O6S
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.16
• IUPAC Name: S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate
• SMILES: CCOCOc1ccc(CCSC(=O)/C=C/c2cc(OCOCC)c3ccoc3c2)cc1
• InChI: InChI=1S/C25H28O6S/c1-3-27-17-30-21-8-5-19(6-9-21)12-14-32-25(26)10-7-20-15-23-22(11-13-29-23)24(16-20)31-18-28-4-2/h5-11,13,15-16H,3-4,12,14,17-18H2,1-2H3/b10-7+
• InChIKey: XBMQSACMKPAYMA-JXMROGBWSA-N
• XLogP: 5.69
• TPSA: 67.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate?

The IUPAC name of S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate (CID 167527726) is S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate.

What is the SMILES notation for S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate?

The canonical SMILES for S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate is CCOCOc1ccc(CCSC(=O)/C=C/c2cc(OCOCC)c3ccoc3c2)cc1.

What is the InChIKey of S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate?

The InChIKey is XBMQSACMKPAYMA-JXMROGBWSA-N. The full InChI is InChI=1S/C25H28O6S/c1-3-27-17-30-21-8-5-19(6-9-21)12-14-32-25(26)10-7-20-15-23-22(11-13-29-23)24(16-20)31-18-28-4-2/h5-11,13,15-16H,3-4,12,14,17-18H2,1-2H3/b10-7+.

What are the key properties of S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate?

S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate has a molecular weight of 456.56 g/mol, XLogP of 5.69, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[4-(ethoxymethoxy)phenyl]ethyl] (E)-3-[4-(ethoxymethoxy)-1-benzofuran-6-yl]prop-2-enethioate is sourced from PubChem (CID 167527726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).