ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate

C20H19F2NO3S — CID 11773723

IUPACethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2ccsc21
InChIInChI=1S/C20H19F2NO3S/c1-4-26-19(25)13-10-23(11-20(2,3)14-7-8-27-17(13)14)18(24)12-5-6-15(21)16(22)9-12/h5-10H,4,11H2,1-3H3
InChIKeyNUMCHXNUNIYTQB-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.36
Rot. Bonds3

About ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate

ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate (PubChem CID 11773723) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate
PubChem CID11773723
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Nameethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2ccsc21
InChIInChI=1S/C20H19F2NO3S/c1-4-26-19(25)13-10-23(11-20(2,3)14-7-8-27-17(13)14)18(24)12-5-6-15(21)16(22)9-12/h5-10H,4,11H2,1-3H3
InChIKeyNUMCHXNUNIYTQB-UHFFFAOYSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate with MolForge

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Related Compounds

diethyl 1-benzoyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
CID 168269033
diethyl 1-benzoyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 168282978
Methyl 4-((thiophen-3-ylmethyl)(2,2,2-trifluoroethyl)carbamoyl)benzoate
CID 49717084
Methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate
CID 162402412
6-(3,4-difluoro-benzoyl)-5,6-dihydro-4H-thieno[2,3-D]azepine-8-carboxylic acid ethyl ester
CID 11428459
Ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate
CID 66640800
Ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate
CID 68914032
6-(3,4-Difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylic acid
CID 69564764
propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-2-(trifluoromethyl)-5H-thieno[2,3-d]azepine-8-carboxylate
CID 132183804
propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-5H-thieno[2,3-d]azepine-8-carboxylate
CID 132183806
propan-2-yl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-3-(trifluoromethyl)-7H-thieno[2,3-d]azepine-4-carboxylate
CID 132183807
propan-2-yl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-2-(trifluoromethyl)-7H-thieno[2,3-d]azepine-4-carboxylate
CID 132183815

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate?
The IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate (CID 11773723) is ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate?
The canonical SMILES for ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2ccsc21.
What is the InChIKey of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate?
The InChIKey is NUMCHXNUNIYTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c1-4-26-19(25)13-10-23(11-20(2,3)14-7-8-27-17(13)14)18(24)12-5-6-15(21)16(22)9-12/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate?
ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate is sourced from PubChem (CID 11773723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).