ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H22Cl2N2O4S — CID 6040406

About ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6040406) has the molecular formula C26H22Cl2N2O4S and a molecular weight of 529.45 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 6040406
• Molecular Formula: C26H22Cl2N2O4S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 528.07
• IUPAC Name: ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2c1CCC(C)C2
• InChI: InChI=1S/C26H22Cl2N2O4S/c1-3-33-26(32)23-18-7-4-14(2)10-22(18)35-25(23)30-24(31)16(13-29)11-17-6-9-21(34-17)15-5-8-19(27)20(28)12-15/h5-6,8-9,11-12,14H,3-4,7,10H2,1-2H3,(H,30,31)/b16-11+
• InChIKey: LECQRYMNQNEDKK-LFIBNONCSA-N
• XLogP: 7.16
• TPSA: 92.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6040406) is ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LECQRYMNQNEDKK-LFIBNONCSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4S/c1-3-33-26(32)23-18-7-4-14(2)10-22(18)35-25(23)30-24(31)16(13-29)11-17-6-9-21(34-17)15-5-8-19(27)20(28)12-15/h5-6,8-9,11-12,14H,3-4,7,10H2,1-2H3,(H,30,31)/b16-11+.

What are the key properties of ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 529.45 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6040406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).