ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate

C14H17F2NO2S — CID 90631707

IUPACethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C14H17F2NO2S/c1-2-19-14(18)17-6-5-13(20-8-7-17)11-9-10(15)3-4-12(11)16/h3-4,9,13H,2,5-8H2,1H3
InChIKeyFCLYDBZJBVMLOK-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.60
Rot. Bonds2

About ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate

ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate (PubChem CID 90631707) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate
PubChem CID90631707
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Nameethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C14H17F2NO2S/c1-2-19-14(18)17-6-5-13(20-8-7-17)11-9-10(15)3-4-12(11)16/h3-4,9,13H,2,5-8H2,1H3
InChIKeyFCLYDBZJBVMLOK-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(4-fluorophenyl)azepane-1-carboxylate
CID 72717459
Ethyl 7-phenyl-1,4-thiazepane-4-carboxylate
CID 73169006
1-(7-(2-Fluorophenyl)-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 90630071
Ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate
CID 90630162
Cyclopropyl(7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl)methanone
CID 90631615
ethyl 4-[(S)-7-(o-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutyrate
CID 100033198
tetrahydro-4H-pyran-4-yl (S)-7-(o-fluorophenyl)-1,4-thiazepane-4-carboxylate
CID 100034083
Ethyl 7-phenyl-1,4-thiazepane-4-carboxylate 1,1-dioxide
CID 121021516
Ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate
CID 73169074
2-methoxy-1-[(S)-7-phenyl-1,4-thiazepan-4-yl]-1-ethanone
CID 99884088
1-(Azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one
CID 56799236
ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 164628418

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate (CID 90631707) is ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate?
The InChIKey is FCLYDBZJBVMLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c1-2-19-14(18)17-6-5-13(20-8-7-17)11-9-10(15)3-4-12(11)16/h3-4,9,13H,2,5-8H2,1H3.
What are the key properties of ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate?
ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 90631707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).