ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate

C22H17F2NO3S — CID 66640800

IUPACethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CCc2c1sc1ccccc21
InChIInChI=1S/C22H17F2NO3S/c1-2-28-22(27)16-12-25(21(26)13-7-8-17(23)18(24)11-13)10-9-15-14-5-3-4-6-19(14)29-20(15)16/h3-8,11-12H,2,9-10H2,1H3
InChIKeyCIAUNBGTVACDSE-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.78
Rot. Bonds3

About ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate

ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate (PubChem CID 66640800) has the molecular formula C22H17F2NO3S and a molecular weight of 413.45 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate
PubChem CID66640800
Molecular FormulaC22H17F2NO3S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Nameethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CCc2c1sc1ccccc21
InChIInChI=1S/C22H17F2NO3S/c1-2-28-22(27)16-12-25(21(26)13-7-8-17(23)18(24)11-13)10-9-15-14-5-3-4-6-19(14)29-20(15)16/h3-8,11-12H,2,9-10H2,1H3
InChIKeyCIAUNBGTVACDSE-UHFFFAOYSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate?
The IUPAC name of ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate (CID 66640800) is ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate?
The canonical SMILES for ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CCc2c1sc1ccccc21.
What is the InChIKey of ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate?
The InChIKey is CIAUNBGTVACDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO3S/c1-2-28-22(27)16-12-25(21(26)13-7-8-17(23)18(24)11-13)10-9-15-14-5-3-4-6-19(14)29-20(15)16/h3-8,11-12H,2,9-10H2,1H3.
What are the key properties of ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate?
ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluorobenzoyl)-1,2-dihydro-[1]benzothiolo[2,3-d]azepine-5-carboxylate is sourced from PubChem (CID 66640800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).