methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H27N3O7S — CID 19660024

About methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19660024) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19660024
• Molecular Formula: C28H27N3O7S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.16
• IUPAC Name: methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OC(=O)c3ccccc3OC)cc2)sc2c1CCCC2
• InChI: InChI=1S/C28H27N3O7S/c1-16(17-12-14-18(15-13-17)38-27(34)19-8-4-6-10-21(19)36-2)30-31-25(33)24(32)29-26-23(28(35)37-3)20-9-5-7-11-22(20)39-26/h4,6,8,10,12-15H,5,7,9,11H2,1-3H3,(H,29,32)(H,31,33)/b30-16+
• InChIKey: BYRZTKYQSXZWKL-OKCVXOCRSA-N
• XLogP: 4.12
• TPSA: 132.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19660024) is methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OC(=O)c3ccccc3OC)cc2)sc2c1CCCC2.

What is the InChIKey of methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BYRZTKYQSXZWKL-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-16(17-12-14-18(15-13-17)38-27(34)19-8-4-6-10-21(19)36-2)30-31-25(33)24(32)29-26-23(28(35)37-3)20-9-5-7-11-22(20)39-26/h4,6,8,10,12-15H,5,7,9,11H2,1-3H3,(H,29,32)(H,31,33)/b30-16+.

What are the key properties of methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 549.61 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(2E)-2-[1-[4-(2-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19660024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).