4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

C58H62N4O11S2 — CID 161014226

About 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (PubChem CID 161014226) has the molecular formula C58H62N4O11S2 and a molecular weight of 1055.28 g/mol. Its IUPAC name is 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

• Compound Name: 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
• PubChem CID: 161014226
• Molecular Formula: C58H62N4O11S2
• Molecular Weight: 1055.28 g/mol
• Exact Mass: 1054.39
• IUPAC Name: 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
• SMILES: CCCCc1c(C(=O)N2CCOc3cc(C(=O)NO)ccc3C2)sc2ccccc12.CCCCc1c(C(=O)N2CCOc3cc(C(=O)OC)ccc3C2)sc2ccccc12.COC(=O)c1ccc2c(c1)OCCNC2
• InChI: InChI=1S/C24H25NO4S.C23H24N2O4S.C11H13NO3/c1-3-4-7-19-18-8-5-6-9-21(18)30-22(19)23(26)25-12-13-29-20-14-16(24(27)28-2)10-11-17(20)15-25;1-2-3-6-18-17-7-4-5-8-20(17)30-21(18)23(27)25-11-12-29-19-13-15(22(26)24-28)9-10-16(19)14-25;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3;4-5,7-10,13,28H,2-3,6,11-12,14H2,1H3,(H,24,26);2-3,6,12H,4-5,7H2,1H3
• InChIKey: TXMZJPSGOXJTDB-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 182.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.28
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?

The IUPAC name of 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (CID 161014226) is 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.

What is the SMILES notation for 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?

The canonical SMILES for 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is CCCCc1c(C(=O)N2CCOc3cc(C(=O)NO)ccc3C2)sc2ccccc12.CCCCc1c(C(=O)N2CCOc3cc(C(=O)OC)ccc3C2)sc2ccccc12.COC(=O)c1ccc2c(c1)OCCNC2.

What is the InChIKey of 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?

The InChIKey is TXMZJPSGOXJTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S.C23H24N2O4S.C11H13NO3/c1-3-4-7-19-18-8-5-6-9-21(18)30-22(19)23(26)25-12-13-29-20-14-16(24(27)28-2)10-11-17(20)15-25;1-2-3-6-18-17-7-4-5-8-20(17)30-21(18)23(27)25-11-12-29-19-13-15(22(26)24-28)9-10-16(19)14-25;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3;4-5,7-10,13,28H,2-3,6,11-12,14H2,1H3,(H,24,26);2-3,6,12H,4-5,7H2,1H3.

What are the key properties of 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?

4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate has a molecular weight of 1055.28 g/mol, XLogP of 10.42, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 161014226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).