ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H27Cl2N3O5S — CID 5174383

About ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5174383) has the molecular formula C28H27Cl2N3O5S and a molecular weight of 588.51 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5174383
• Molecular Formula: C28H27Cl2N3O5S
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.10
• IUPAC Name: ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)sc2c1CCCC2
• InChI: InChI=1S/C28H27Cl2N3O5S/c1-3-37-28(36)24-21-6-4-5-7-23(21)39-27(24)31-25(34)26(35)33-32-16(2)17-9-12-20(13-10-17)38-15-18-8-11-19(29)14-22(18)30/h8-14H,3-7,15H2,1-2H3,(H,31,34)(H,33,35)
• InChIKey: UGBQEKXUTRNRGH-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5174383) is ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UGBQEKXUTRNRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5S/c1-3-37-28(36)24-21-6-4-5-7-23(21)39-27(24)31-25(34)26(35)33-32-16(2)17-9-12-20(13-10-17)38-15-18-8-11-19(29)14-22(18)30/h8-14H,3-7,15H2,1-2H3,(H,31,34)(H,33,35).

What are the key properties of ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 588.51 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5174383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).