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

C32H37N3O5S — CID 7905584

About ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7905584) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7905584
• Molecular Formula: C32H37N3O5S
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.25
• IUPAC Name: ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)N/N=C\c3ccc(C(C)C)cc3)cc2)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C32H37N3O5S/c1-6-39-32(38)28-26-16-7-20(4)17-27(26)41-31(28)34-30(37)24-12-14-25(15-13-24)40-21(5)29(36)35-33-18-22-8-10-23(11-9-22)19(2)3/h8-15,18-21H,6-7,16-17H2,1-5H3,(H,34,37)(H,35,36)/b33-18-/t20-,21-/m1/s1
• InChIKey: AOEKCSGVYBISNM-HCFGBNJQSA-N
• XLogP: 6.34
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7905584) is ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)N/N=C\c3ccc(C(C)C)cc3)cc2)sc2c1CC[C@@H](C)C2.

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

The InChIKey is AOEKCSGVYBISNM-HCFGBNJQSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-6-39-32(38)28-26-16-7-20(4)17-27(26)41-31(28)34-30(37)24-12-14-25(15-13-24)40-21(5)29(36)35-33-18-22-8-10-23(11-9-22)19(2)3/h8-15,18-21H,6-7,16-17H2,1-5H3,(H,34,37)(H,35,36)/b33-18-/t20-,21-/m1/s1.

What are the key properties of ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 575.73 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7905584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).