2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone

C15H20FNO2S — CID 90630073

IUPAC2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCCOCC(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C15H20FNO2S/c1-2-19-11-15(18)17-8-7-14(20-10-9-17)12-5-3-4-6-13(12)16/h3-6,14H,2,7-11H2,1H3
InChIKeyBNJJTCJMHSKQBN-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.87
Rot. Bonds4

About 2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone

2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90630073) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90630073
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCCOCC(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C15H20FNO2S/c1-2-19-11-15(18)17-8-7-14(20-10-9-17)12-5-3-4-6-13(12)16/h3-6,14H,2,7-11H2,1H3
InChIKeyBNJJTCJMHSKQBN-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Fluorobenzyl)sulfanyl]-1-(morpholin-4-yl)ethanone
CID 5045199
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
1-[(R)-3-(p-fluorophenyl)-1-azepanyl]-2-methoxy-1-ethanone
CID 99902984
1,1-dimethyl-2-oxo-2-[(S)-7-phenyl-1,4-thiazepan-4-yl]ethyl acetate
CID 99878381
2-methoxy-1-[(S)-7-phenyl-1,4-thiazepan-4-yl]-1-ethanone
CID 99884088
2-[(3-Fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone
CID 4086807
2-[(2-Fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone
CID 4281205
N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126465616
N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126466137
1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 129357576

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone (CID 90630073) is 2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone is CCOCC(=O)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is BNJJTCJMHSKQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-2-19-11-15(18)17-8-7-14(20-10-9-17)12-5-3-4-6-13(12)16/h3-6,14H,2,7-11H2,1H3.
What are the key properties of 2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone?
2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 297.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90630073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).