ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H35N3O7S — CID 135769326

About ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135769326) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 135769326
• Molecular Formula: C31H35N3O7S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.22
• IUPAC Name: ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-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(O)c(OCC)c3)cc2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C31H35N3O7S/c1-5-39-25-16-20(8-14-24(25)35)17-32-34-28(36)19(4)41-22-11-9-21(10-12-22)29(37)33-30-27(31(38)40-6-2)23-13-7-18(3)15-26(23)42-30/h8-12,14,16-19,35H,5-7,13,15H2,1-4H3,(H,33,37)(H,34,36)/b32-17+/t18-,19+/m0/s1
• InChIKey: CEEYRMVWQNDSRD-FZRIXYKNSA-N
• XLogP: 5.32
• TPSA: 135.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135769326) is ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-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(O)c(OCC)c3)cc2)sc2c1CC[C@H](C)C2.

What is the InChIKey of ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is CEEYRMVWQNDSRD-FZRIXYKNSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-5-39-25-16-20(8-14-24(25)35)17-32-34-28(36)19(4)41-22-11-9-21(10-12-22)29(37)33-30-27(31(38)40-6-2)23-13-7-18(3)15-26(23)42-30/h8-12,14,16-19,35H,5-7,13,15H2,1-4H3,(H,33,37)(H,34,36)/b32-17+/t18-,19+/m0/s1.

What are the key properties of ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 593.70 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135769326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).