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

C37H39N3O7S — CID 99679926

About ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[3-methoxy-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-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 99679926) has the molecular formula C37H39N3O7S and a molecular weight of 669.80 g/mol. Its IUPAC name is ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[3-methoxy-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-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 99679926
• Molecular Formula: C37H39N3O7S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.25
• IUPAC Name: ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[3-methoxy-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)c(OC)c3)cc2)sc2c1CCCC2
• InChI: InChI=1S/C37H39N3O7S/c1-5-45-37(43)33-29-8-6-7-9-32(29)48-36(33)39-35(42)27-15-17-28(18-16-27)47-24(3)34(41)40-38-21-26-14-19-30(31(20-26)44-4)46-22-25-12-10-23(2)11-13-25/h10-21,24H,5-9,22H2,1-4H3,(H,39,42)(H,40,41)/b38-21-/t24-/m0/s1
• InChIKey: NGXGRUUJAFCOIH-BLMKVRMPSA-N
• XLogP: 6.87
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[3-methoxy-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-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 99679926) is ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[3-methoxy-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-[[3-methoxy-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-[[3-methoxy-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)c(OC)c3)cc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[3-methoxy-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 NGXGRUUJAFCOIH-BLMKVRMPSA-N. The full InChI is InChI=1S/C37H39N3O7S/c1-5-45-37(43)33-29-8-6-7-9-32(29)48-36(33)39-35(42)27-15-17-28(18-16-27)47-24(3)34(41)40-38-21-26-14-19-30(31(20-26)44-4)46-22-25-12-10-23(2)11-13-25/h10-21,24H,5-9,22H2,1-4H3,(H,39,42)(H,40,41)/b38-21-/t24-/m0/s1.

What are the key properties of ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[3-methoxy-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-[[3-methoxy-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 669.80 g/mol, XLogP of 6.87, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[3-methoxy-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 99679926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).