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

C26H23FN2O4S — CID 1386395

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

ethyl (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1386395) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 1386395
• Molecular Formula: C26H23FN2O4S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.14
• IUPAC Name: ethyl (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)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(F)cc3)o2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C26H23FN2O4S/c1-3-32-26(31)23-20-10-4-15(2)12-22(20)34-25(23)29-24(30)17(14-28)13-19-9-11-21(33-19)16-5-7-18(27)8-6-16/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H,29,30)/b17-13+/t15-/m0/s1
• InChIKey: KXYWKKQGFRNSRN-XOAFGZPJSA-N
• XLogP: 5.99
• TPSA: 92.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.99
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 (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1386395) is ethyl (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)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 (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)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(F)cc3)o2)sc2c1CC[C@H](C)C2.

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

The InChIKey is KXYWKKQGFRNSRN-XOAFGZPJSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-3-32-26(31)23-20-10-4-15(2)12-22(20)34-25(23)29-24(30)17(14-28)13-19-9-11-21(33-19)16-5-7-18(27)8-6-16/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H,29,30)/b17-13+/t15-/m0/s1.

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

ethyl (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1386395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).