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

C17H22FNO3S — CID 90630075

IUPACethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C17H22FNO3S/c1-2-22-17(21)8-7-16(20)19-10-9-15(23-12-11-19)13-5-3-4-6-14(13)18/h3-6,15H,2,7-12H2,1H3
InChIKeyYVEGGKIQPNACAP-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.18
Rot. Bonds5

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

ethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate (PubChem CID 90630075) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is ethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
PubChem CID90630075
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Nameethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C17H22FNO3S/c1-2-22-17(21)8-7-16(20)19-10-9-15(23-12-11-19)13-5-3-4-6-14(13)18/h3-6,15H,2,7-12H2,1H3
InChIKeyYVEGGKIQPNACAP-UHFFFAOYSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.18
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-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate (CID 90630075) is ethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The InChIKey is YVEGGKIQPNACAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-2-22-17(21)8-7-16(20)19-10-9-15(23-12-11-19)13-5-3-4-6-14(13)18/h3-6,15H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
ethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate has a molecular weight of 339.43 g/mol, XLogP of 3.18, 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-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate is sourced from PubChem (CID 90630075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).