ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate

C17H21F2NO3S — CID 90631626

IUPACethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2NO3S/c1-2-23-17(22)6-5-16(21)20-8-7-15(24-10-9-20)13-11-12(18)3-4-14(13)19/h3-4,11,15H,2,5-10H2,1H3
InChIKeyZQWSKNQIOXURMD-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.31
Rot. Bonds5

About ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate

ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate (PubChem CID 90631626) has the molecular formula C17H21F2NO3S and a molecular weight of 357.42 g/mol. Its IUPAC name is ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
PubChem CID90631626
Molecular FormulaC17H21F2NO3S
Molecular Weight357.42 g/mol
Exact Mass357.12
IUPAC Nameethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2NO3S/c1-2-23-17(22)6-5-16(21)20-8-7-15(24-10-9-20)13-11-12(18)3-4-14(13)19/h3-4,11,15H,2,5-10H2,1H3
InChIKeyZQWSKNQIOXURMD-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate (CID 90631626) is ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The InChIKey is ZQWSKNQIOXURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3S/c1-2-23-17(22)6-5-16(21)20-8-7-15(24-10-9-20)13-11-12(18)3-4-14(13)19/h3-4,11,15H,2,5-10H2,1H3.
What are the key properties of ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate has a molecular weight of 357.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate is sourced from PubChem (CID 90631626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).