6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C26H20FN3O2S — CID 137391360

IUPAC6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESNc1ccc(C(=O)N2CCc3cc(C(=O)Nc4ccccc4)sc3-c3ccc(F)cc32)cc1
InChIInChI=1S/C26H20FN3O2S/c27-18-8-11-21-22(15-18)30(26(32)16-6-9-19(28)10-7-16)13-12-17-14-23(33-24(17)21)25(31)29-20-4-2-1-3-5-20/h1-11,14-15H,12-13,28H2,(H,29,31)
InChIKeyBGCATHPJJDVXRN-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.59
Rot. Bonds3

About 6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 137391360) has the molecular formula C26H20FN3O2S and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID137391360
Molecular FormulaC26H20FN3O2S
Molecular Weight457.53 g/mol
Exact Mass457.13
IUPAC Name6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESNc1ccc(C(=O)N2CCc3cc(C(=O)Nc4ccccc4)sc3-c3ccc(F)cc32)cc1
InChIInChI=1S/C26H20FN3O2S/c27-18-8-11-21-22(15-18)30(26(32)16-6-9-19(28)10-7-16)13-12-17-14-23(33-24(17)21)25(31)29-20-4-2-1-3-5-20/h1-11,14-15H,12-13,28H2,(H,29,31)
InChIKeyBGCATHPJJDVXRN-UHFFFAOYSA-N
XLogP5.59
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
CID 142512254
[8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone
CID 142512188
N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-(oxan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137388969
8-fluoro-N-(2-fluorophenyl)-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 142512349
N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137388936
N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137389188
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
6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137391407
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370
4-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)benzamide
CID 109049539
8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137389067
N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137389315

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 137391360) is 6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for 6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Nc1ccc(C(=O)N2CCc3cc(C(=O)Nc4ccccc4)sc3-c3ccc(F)cc32)cc1.
What is the InChIKey of 6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is BGCATHPJJDVXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O2S/c27-18-8-11-21-22(15-18)30(26(32)16-6-9-19(28)10-7-16)13-12-17-14-23(33-24(17)21)25(31)29-20-4-2-1-3-5-20/h1-11,14-15H,12-13,28H2,(H,29,31).
What are the key properties of 6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 137391360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).