1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen

C55H52BrN5O5S2 — CID 159394084

About 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen

1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen (PubChem CID 159394084) has the molecular formula C55H52BrN5O5S2 and a molecular weight of 1007.09 g/mol. Its IUPAC name is 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen
• PubChem CID: 159394084
• Molecular Formula: C55H52BrN5O5S2
• Molecular Weight: 1007.09 g/mol
• Exact Mass: 1005.26
• IUPAC Name: 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen
• SMILES: C.Nc1ccc(C(=O)N2CCc3cc(C(=O)CC4CC4)sc3-c3ccccc32)cc1.O=C(Nc1ccc(C(=O)N2CCc3cc(C(=O)CC4CC4)sc3-c3ccccc32)cc1)c1ccnc(Br)c1.[H][H]
• InChI: InChI=1S/C30H24BrN3O3S.C24H22N2O2S.CH4.H2/c31-27-17-21(11-13-32-27)29(36)33-22-9-7-19(8-10-22)30(37)34-14-12-20-16-26(25(35)15-18-5-6-18)38-28(20)23-3-1-2-4-24(23)34;25-18-9-7-16(8-10-18)24(28)26-12-11-17-14-22(21(27)13-15-5-6-15)29-23(17)19-3-1-2-4-20(19)26;;/h1-4,7-11,13,16-18H,5-6,12,14-15H2,(H,33,36);1-4,7-10,14-15H,5-6,11-13,25H2;1H4;1H
• InChIKey: LMMLEQLFUTZRNR-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 142.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.09
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen?

The IUPAC name of 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen (CID 159394084) is 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen.

What is the SMILES notation for 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen?

The canonical SMILES for 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen is C.Nc1ccc(C(=O)N2CCc3cc(C(=O)CC4CC4)sc3-c3ccccc32)cc1.O=C(Nc1ccc(C(=O)N2CCc3cc(C(=O)CC4CC4)sc3-c3ccccc32)cc1)c1ccnc(Br)c1.[H][H].

What is the InChIKey of 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen?

The InChIKey is LMMLEQLFUTZRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN3O3S.C24H22N2O2S.CH4.H2/c31-27-17-21(11-13-32-27)29(36)33-22-9-7-19(8-10-22)30(37)34-14-12-20-16-26(25(35)15-18-5-6-18)38-28(20)23-3-1-2-4-24(23)34;25-18-9-7-16(8-10-18)24(28)26-12-11-17-14-22(21(27)13-15-5-6-15)29-23(17)19-3-1-2-4-20(19)26;;/h1-4,7-11,13,16-18H,5-6,12,14-15H2,(H,33,36);1-4,7-10,14-15H,5-6,11-13,25H2;1H4;1H.

What are the key properties of 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen?

1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen has a molecular weight of 1007.09 g/mol, XLogP of 13.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen is sourced from PubChem (CID 159394084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).