6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid

C20H15FN2O3S — CID 142512254

IUPAC6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
SMILESNc1ccc(C(=O)N2CCc3cc(C(=O)O)sc3-c3ccc(F)cc32)cc1
InChIInChI=1S/C20H15FN2O3S/c21-13-3-6-15-16(10-13)23(19(24)11-1-4-14(22)5-2-11)8-7-12-9-17(20(25)26)27-18(12)15/h1-6,9-10H,7-8,22H2,(H,25,26)
InChIKeyPDQCHKMZUHWZAZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.04
Rot. Bonds2

About 6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid

6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (PubChem CID 142512254) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is 6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
PubChem CID142512254
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
SMILESNc1ccc(C(=O)N2CCc3cc(C(=O)O)sc3-c3ccc(F)cc32)cc1
InChIInChI=1S/C20H15FN2O3S/c21-13-3-6-15-16(10-13)23(19(24)11-1-4-14(22)5-2-11)8-7-12-9-17(20(25)26)27-18(12)15/h1-6,9-10H,7-8,22H2,(H,25,26)
InChIKeyPDQCHKMZUHWZAZ-UHFFFAOYSA-N
XLogP4.04
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.04
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-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137391360
[8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone
CID 142512188
1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone
CID 157121848
[4-(2-aminoethyl)phenyl]-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103495293
(4-amino-3-fluorophenyl)-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103493821
(5-bromothiophen-2-yl)-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 113228439
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
ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 121276376
5-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)thiophene-2-carboxylic acid
CID 154800655
(2,4-diaminophenyl)-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103493819
8-fluoro-N-(2-fluorophenyl)-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 142512349
(5-amino-2,3-dihydroindol-1-yl)-[1-(2,4-difluorophenyl)pyrazol-4-yl]methanone
CID 142623956

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?
The IUPAC name of 6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (CID 142512254) is 6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.
What is the SMILES notation for 6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?
The canonical SMILES for 6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is Nc1ccc(C(=O)N2CCc3cc(C(=O)O)sc3-c3ccc(F)cc32)cc1.
What is the InChIKey of 6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?
The InChIKey is PDQCHKMZUHWZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c21-13-3-6-15-16(10-13)23(19(24)11-1-4-14(22)5-2-11)8-7-12-9-17(20(25)26)27-18(12)15/h1-6,9-10H,7-8,22H2,(H,25,26).
What are the key properties of 6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?
6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 4.04, 2 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-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is sourced from PubChem (CID 142512254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).