ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C33H40N2O5S3 — CID 18807753

About ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18807753) has the molecular formula C33H40N2O5S3 and a molecular weight of 640.89 g/mol. Its IUPAC name is ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18807753
• Molecular Formula: C33H40N2O5S3
• Molecular Weight: 640.89 g/mol
• Exact Mass: 640.21
• IUPAC Name: ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(OC4CCCCC4)cc3)SC2=S)sc2c1CCCC2
• InChI: InChI=1S/C33H40N2O5S3/c1-2-39-32(38)29-25-13-8-9-14-26(25)42-30(29)34-28(36)15-7-4-10-20-35-31(37)27(43-33(35)41)21-22-16-18-24(19-17-22)40-23-11-5-3-6-12-23/h16-19,21,23H,2-15,20H2,1H3,(H,34,36)/b27-21-
• InChIKey: BNYYIWJPEDTESF-MEFGMAGPSA-N
• XLogP: 7.92
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.89
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18807753) is ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(OC4CCCCC4)cc3)SC2=S)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BNYYIWJPEDTESF-MEFGMAGPSA-N. The full InChI is InChI=1S/C33H40N2O5S3/c1-2-39-32(38)29-25-13-8-9-14-26(25)42-30(29)34-28(36)15-7-4-10-20-35-31(37)27(43-33(35)41)21-22-16-18-24(19-17-22)40-23-11-5-3-6-12-23/h16-19,21,23H,2-15,20H2,1H3,(H,34,36)/b27-21-.

What are the key properties of ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 640.89 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18807753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).