ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C29H33N3O7S — CID 4306384

About ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4306384) has the molecular formula C29H33N3O7S and a molecular weight of 567.66 g/mol. Its IUPAC name is ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 4306384
• Molecular Formula: C29H33N3O7S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.20
• IUPAC Name: ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C(=O)NN=Cc3ccc(OCC)c(OC)c3)cc2)sc(C)c1C
• InChI: InChI=1S/C29H33N3O7S/c1-7-37-23-14-9-20(15-24(23)36-6)16-30-32-26(33)18(4)39-22-12-10-21(11-13-22)27(34)31-28-25(29(35)38-8-2)17(3)19(5)40-28/h9-16,18H,7-8H2,1-6H3,(H,31,34)(H,32,33)
• InChIKey: QQKNLMNIIJNKTD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.12
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-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 4306384) is ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C(=O)NN=Cc3ccc(OCC)c(OC)c3)cc2)sc(C)c1C.

What is the InChIKey of ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is QQKNLMNIIJNKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7S/c1-7-37-23-14-9-20(15-24(23)36-6)16-30-32-26(33)18(4)39-22-12-10-21(11-13-22)27(34)31-28-25(29(35)38-8-2)17(3)19(5)40-28/h9-16,18H,7-8H2,1-6H3,(H,31,34)(H,32,33).

What are the key properties of ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 567.66 g/mol, XLogP of 5.12, 12 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-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4306384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).