ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C36H37N3O6S — CID 99679922

About ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 99679922) has the molecular formula C36H37N3O6S and a molecular weight of 639.77 g/mol. Its IUPAC name is ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 99679922
• Molecular Formula: C36H37N3O6S
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.24
• IUPAC Name: ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-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(OCc4ccc(C)cc4)cc3)cc2)sc2c1CCCC2
• InChI: InChI=1S/C36H37N3O6S/c1-4-43-36(42)32-30-7-5-6-8-31(30)46-35(32)38-34(41)27-15-19-29(20-16-27)45-24(3)33(40)39-37-21-25-13-17-28(18-14-25)44-22-26-11-9-23(2)10-12-26/h9-21,24H,4-8,22H2,1-3H3,(H,38,41)(H,39,40)/b37-21-/t24-/m0/s1
• InChIKey: ZMAPOLRBIYYGIT-OYMHWWHPSA-N
• XLogP: 6.86
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	6.86
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 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 99679922) is ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-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(OCc4ccc(C)cc4)cc3)cc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ZMAPOLRBIYYGIT-OYMHWWHPSA-N. The full InChI is InChI=1S/C36H37N3O6S/c1-4-43-36(42)32-30-7-5-6-8-31(30)46-35(32)38-34(41)27-15-19-29(20-16-27)45-24(3)33(40)39-37-21-25-13-17-28(18-14-25)44-22-26-11-9-23(2)10-12-26/h9-21,24H,4-8,22H2,1-3H3,(H,38,41)(H,39,40)/b37-21-/t24-/m0/s1.

What are the key properties of ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 639.77 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 99679922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).