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

C21H16FNO3S — CID 137389041

IUPAC3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCc3c(sc(C(=O)O)c3F)-c3ccccc32)cc1
InChIInChI=1S/C21H16FNO3S/c1-12-6-8-13(9-7-12)20(24)23-11-10-15-17(22)19(21(25)26)27-18(15)14-4-2-3-5-16(14)23/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeySHFJSVARXUZXEL-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.76
Rot. Bonds2

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

3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (PubChem CID 137389041) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
PubChem CID137389041
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCc3c(sc(C(=O)O)c3F)-c3ccccc32)cc1
InChIInChI=1S/C21H16FNO3S/c1-12-6-8-13(9-7-12)20(24)23-11-10-15-17(22)19(21(25)26)27-18(15)14-4-2-3-5-16(14)23/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeySHFJSVARXUZXEL-UHFFFAOYSA-N
XLogP4.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 137391491
N-[6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]formamide
CID 142511965
(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 130187500
N-(2,5-difluorophenyl)-3-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 137389525
(4-methyl-2,3-dihydroquinoxalin-1-yl)-(4-methylphenyl)methanone
CID 110715085
1-(3-bromo-4-fluorobenzoyl)-2,3-dihydroquinolin-4-one
CID 107951278
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
(5-methyl-2,3-dihydroindol-1-yl)-(4-methylphenyl)methanone
CID 20793206
[8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone
CID 142512188
2,3-dihydroindol-1-yl-(3-fluoro-4-methylphenyl)methanone
CID 17476941
3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 142512296
N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 158783725

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?
The IUPAC name of 3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (CID 137389041) is 3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?
The canonical SMILES for 3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is Cc1ccc(C(=O)N2CCc3c(sc(C(=O)O)c3F)-c3ccccc32)cc1.
What is the InChIKey of 3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?
The InChIKey is SHFJSVARXUZXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3S/c1-12-6-8-13(9-7-12)20(24)23-11-10-15-17(22)19(21(25)26)27-18(15)14-4-2-3-5-16(14)23/h2-9H,10-11H2,1H3,(H,25,26).
What are the key properties of 3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?
3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is sourced from PubChem (CID 137389041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).