ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C22H25N3O5S — CID 5112618

About ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 5112618) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 5112618
• Molecular Formula: C22H25N3O5S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.15
• IUPAC Name: ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccccc2O)sc2c1CCCCC2
• InChI: InChI=1S/C22H25N3O5S/c1-3-30-22(29)18-15-10-5-4-6-12-17(15)31-21(18)23-19(27)20(28)25-24-13(2)14-9-7-8-11-16(14)26/h7-9,11,26H,3-6,10,12H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: ZEMPUXHWRPMUMA-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 117.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 5112618) is ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccccc2O)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is ZEMPUXHWRPMUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-3-30-22(29)18-15-10-5-4-6-12-17(15)31-21(18)23-19(27)20(28)25-24-13(2)14-9-7-8-11-16(14)26/h7-9,11,26H,3-6,10,12H2,1-2H3,(H,23,27)(H,25,28).

What are the key properties of ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5112618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).