ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C34H33N3O6S2 — CID 99709488

About ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 99709488) has the molecular formula C34H33N3O6S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 99709488
• Molecular Formula: C34H33N3O6S2
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.18
• IUPAC Name: ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=c2\s/c(=C\c3ccccc3OCC)c(=O)n2-c2ccccc2OCC)sc2c1CCCC2
• InChI: InChI=1S/C34H33N3O6S2/c1-4-41-25-16-10-7-13-21(25)19-28-32(39)37(24-15-9-11-17-26(24)42-5-2)33(45-28)23(20-35)30(38)36-31-29(34(40)43-6-3)22-14-8-12-18-27(22)44-31/h7,9-11,13,15-17,19H,4-6,8,12,14,18H2,1-3H3,(H,36,38)/b28-19-,33-23-
• InChIKey: DRTHMYUTALJFBE-UAQISARPSA-N
• XLogP: 4.96
• TPSA: 119.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 99709488) is ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=c2\s/c(=C\c3ccccc3OCC)c(=O)n2-c2ccccc2OCC)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is DRTHMYUTALJFBE-UAQISARPSA-N. The full InChI is InChI=1S/C34H33N3O6S2/c1-4-41-25-16-10-7-13-21(25)19-28-32(39)37(24-15-9-11-17-26(24)42-5-2)33(45-28)23(20-35)30(38)36-31-29(34(40)43-6-3)22-14-8-12-18-27(22)44-31/h7,9-11,13,15-17,19H,4-6,8,12,14,18H2,1-3H3,(H,36,38)/b28-19-,33-23-.

What are the key properties of ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 643.79 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 99709488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).