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

C33H39N3O7S — CID 5045169

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

ethyl 2-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5045169) has the molecular formula C33H39N3O7S and a molecular weight of 621.76 g/mol. Its IUPAC name is ethyl 2-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5045169
• Molecular Formula: C33H39N3O7S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.25
• IUPAC Name: ethyl 2-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCOc1ccc(C=NNC(=O)C(C)Oc2ccc(C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)cc2)cc1OCC
• InChI: InChI=1S/C33H39N3O7S/c1-5-18-42-26-17-12-22(19-27(26)40-6-2)20-34-36-30(37)21(4)43-24-15-13-23(14-16-24)31(38)35-32-29(33(39)41-7-3)25-10-8-9-11-28(25)44-32/h12-17,19-21H,5-11,18H2,1-4H3,(H,35,38)(H,36,37)
• InChIKey: SUXDAHSLRUDPHK-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	6.16
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-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5045169) is ethyl 2-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)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-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOc1ccc(C=NNC(=O)C(C)Oc2ccc(C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)cc2)cc1OCC.

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

The InChIKey is SUXDAHSLRUDPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O7S/c1-5-18-42-26-17-12-22(19-27(26)40-6-2)20-34-36-30(37)21(4)43-24-15-13-23(14-16-24)31(38)35-32-29(33(39)41-7-3)25-10-8-9-11-28(25)44-32/h12-17,19-21H,5-11,18H2,1-4H3,(H,35,38)(H,36,37).

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

ethyl 2-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 621.76 g/mol, XLogP of 6.16, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5045169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).