ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H37N3O6S — CID 7905779

About ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7905779) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7905779
• Molecular Formula: C32H37N3O6S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.24
• IUPAC Name: ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCOc1cccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@@H](C)C4)cc2)c1
• InChI: InChI=1S/C32H37N3O6S/c1-5-16-40-25-9-7-8-22(18-25)19-33-35-29(36)21(4)41-24-13-11-23(12-14-24)30(37)34-31-28(32(38)39-6-2)26-15-10-20(3)17-27(26)42-31/h7-9,11-14,18-21H,5-6,10,15-17H2,1-4H3,(H,34,37)(H,35,36)/b33-19-/t20-,21-/m1/s1
• InChIKey: FPPGUHXUXSHKHT-YIRRZLELSA-N
• XLogP: 6.01
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7905779) is ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOc1cccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@@H](C)C4)cc2)c1.

What is the InChIKey of ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is FPPGUHXUXSHKHT-YIRRZLELSA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-5-16-40-25-9-7-8-22(18-25)19-33-35-29(36)21(4)41-24-13-11-23(12-14-24)30(37)34-31-28(32(38)39-6-2)26-15-10-20(3)17-27(26)42-31/h7-9,11-14,18-21H,5-6,10,15-17H2,1-4H3,(H,34,37)(H,35,36)/b33-19-/t20-,21-/m1/s1.

What are the key properties of ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 591.73 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7905779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).