ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H25NO3S — CID 11561051

About ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 11561051) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 11561051
• Molecular Formula: C26H25NO3S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.16
• IUPAC Name: ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N/C(=C\C(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C26H25NO3S/c1-2-30-26(29)24-20-15-9-10-16-23(20)31-25(24)27-21(18-11-5-3-6-12-18)17-22(28)19-13-7-4-8-14-19/h3-8,11-14,17,27H,2,9-10,15-16H2,1H3/b21-17-
• InChIKey: JZAUOCKLXHYXCJ-FXBPSFAMSA-N
• XLogP: 6.14
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 11561051) is ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N/C(=C\C(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JZAUOCKLXHYXCJ-FXBPSFAMSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-2-30-26(29)24-20-15-9-10-16-23(20)31-25(24)27-21(18-11-5-3-6-12-18)17-22(28)19-13-7-4-8-14-19/h3-8,11-14,17,27H,2,9-10,15-16H2,1H3/b21-17-.

What are the key properties of ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 11561051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).