ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate

C22H19FN2O3S — CID 121276376

IUPACethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(N)cc1F)CC2
InChIInChI=1S/C22H19FN2O3S/c1-2-28-22(27)19-11-13-9-10-25(18-6-4-3-5-16(18)20(13)29-19)21(26)15-8-7-14(24)12-17(15)23/h3-8,11-12H,2,9-10,24H2,1H3
InChIKeyZOJJEYADHKUEPN-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.52
Rot. Bonds3

About ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate

ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate (PubChem CID 121276376) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
PubChem CID121276376
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Nameethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(N)cc1F)CC2
InChIInChI=1S/C22H19FN2O3S/c1-2-28-22(27)19-11-13-9-10-25(18-6-4-3-5-16(18)20(13)29-19)21(26)15-8-7-14(24)12-17(15)23/h3-8,11-12H,2,9-10,24H2,1H3
InChIKeyZOJJEYADHKUEPN-UHFFFAOYSA-N
XLogP4.52
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate 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

ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 130248446
ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 23117358
ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 121276451
ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate
CID 137389187
12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid
CID 138489615
6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
CID 142512254
ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 141352577
ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 166137482
2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 159730946
N-(2-fluoro-6-methylphenyl)-6-[6-(furan-2-ylmethylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248994
6-[6-[cyclopropyl(2-hydroxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248257
6-[6-[(1,1-dioxothietan-3-yl)methyl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 146819422

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
The IUPAC name of ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate (CID 121276376) is ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
The canonical SMILES for ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate is CCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(N)cc1F)CC2.
What is the InChIKey of ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
The InChIKey is ZOJJEYADHKUEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-2-28-22(27)19-11-13-9-10-25(18-6-4-3-5-16(18)20(13)29-19)21(26)15-8-7-14(24)12-17(15)23/h3-8,11-12H,2,9-10,24H2,1H3.
What are the key properties of ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate is sourced from PubChem (CID 121276376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).