ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H28BrN3O6S — CID 3287022

About ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3287022) has the molecular formula C29H28BrN3O6S and a molecular weight of 626.53 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3287022
• Molecular Formula: C29H28BrN3O6S
• Molecular Weight: 626.53 g/mol
• Exact Mass: 625.09
• IUPAC Name: ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2cccc(C)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C29H28BrN3O6S/c1-4-38-29(37)24-21-10-8-17(3)13-23(21)40-27(24)32-25(34)26(35)33-31-15-19-14-20(30)9-11-22(19)39-28(36)18-7-5-6-16(2)12-18/h5-7,9,11-12,14-15,17H,4,8,10,13H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: OTRXSXFZEXFMFK-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.53
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3287022) is ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2cccc(C)c2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is OTRXSXFZEXFMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O6S/c1-4-38-29(37)24-21-10-8-17(3)13-23(21)40-27(24)32-25(34)26(35)33-31-15-19-14-20(30)9-11-22(19)39-28(36)18-7-5-6-16(2)12-18/h5-7,9,11-12,14-15,17H,4,8,10,13H2,1-3H3,(H,32,34)(H,33,35).

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

ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 626.53 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3287022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).