[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate

C26H19ClN2O6S — CID 19225812

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 19225812) has the molecular formula C26H19ClN2O6S and a molecular weight of 522.97 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
• PubChem CID: 19225812
• Molecular Formula: C26H19ClN2O6S
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.07
• IUPAC Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
• SMILES: COc1ccc2sc(C(=O)Oc3ccc(/C=C(\C#N)C(=O)NCc4ccco4)cc3OC)c(Cl)c2c1
• InChI: InChI=1S/C26H19ClN2O6S/c1-32-17-6-8-22-19(12-17)23(27)24(36-22)26(31)35-20-7-5-15(11-21(20)33-2)10-16(13-28)25(30)29-14-18-4-3-9-34-18/h3-12H,14H2,1-2H3,(H,29,30)/b16-10+
• InChIKey: CGSPMBCTGKABSY-MHWRWJLKSA-N
• XLogP: 5.61
• TPSA: 110.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?

The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (CID 19225812) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?

The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2sc(C(=O)Oc3ccc(/C=C(\C#N)C(=O)NCc4ccco4)cc3OC)c(Cl)c2c1.

What is the InChIKey of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?

The InChIKey is CGSPMBCTGKABSY-MHWRWJLKSA-N. The full InChI is InChI=1S/C26H19ClN2O6S/c1-32-17-6-8-22-19(12-17)23(27)24(36-22)26(31)35-20-7-5-15(11-21(20)33-2)10-16(13-28)25(30)29-14-18-4-3-9-34-18/h3-12H,14H2,1-2H3,(H,29,30)/b16-10+.

What are the key properties of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 522.97 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19225812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).