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

C18H15F2NO3S — CID 11428459

IUPACethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CCc2ccsc21
InChIInChI=1S/C18H15F2NO3S/c1-2-24-18(23)13-10-21(7-5-11-6-8-25-16(11)13)17(22)12-3-4-14(19)15(20)9-12/h3-4,6,8-10H,2,5,7H2,1H3
InChIKeyUNHUSZZZKDCSFH-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.63
Rot. Bonds3

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

ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate (PubChem CID 11428459) has the molecular formula C18H15F2NO3S and a molecular weight of 363.39 g/mol. Its IUPAC name is ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate
PubChem CID11428459
Molecular FormulaC18H15F2NO3S
Molecular Weight363.39 g/mol
Exact Mass363.07
IUPAC Nameethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CCc2ccsc21
InChIInChI=1S/C18H15F2NO3S/c1-2-24-18(23)13-10-21(7-5-11-6-8-25-16(11)13)17(22)12-3-4-14(19)15(20)9-12/h3-4,6,8-10H,2,5,7H2,1H3
InChIKeyUNHUSZZZKDCSFH-UHFFFAOYSA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[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
diethyl 4-phenyl-1-(thiophene-2-carbonyl)-4H-pyridine-3,5-dicarboxylate
CID 172466122
Methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate
CID 162402412
ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-5H-thieno[2,3-d]azepine-8-carboxylate
CID 11773723
Methyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
CID 14770029
Ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate
CID 66640800
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate?
The IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate (CID 11428459) is ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate?
The canonical SMILES for ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CCc2ccsc21.
What is the InChIKey of ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate?
The InChIKey is UNHUSZZZKDCSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO3S/c1-2-24-18(23)13-10-21(7-5-11-6-8-25-16(11)13)17(22)12-3-4-14(19)15(20)9-12/h3-4,6,8-10H,2,5,7H2,1H3.
What are the key properties of ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate?
ethyl 6-(3,4-difluorobenzoyl)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 3.63, 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)-4,5-dihydrothieno[2,3-d]azepine-8-carboxylate is sourced from PubChem (CID 11428459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).