2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone

C17H17F2NOS2 — CID 90632904

IUPAC2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C17H17F2NOS2/c18-13-4-3-12(14(19)11-13)10-17(21)20-6-5-16(23-9-7-20)15-2-1-8-22-15/h1-4,8,11,16H,5-7,9-10H2
InChIKeyBPNMAFSQAIEEMN-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.28
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone

2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone (PubChem CID 90632904) has the molecular formula C17H17F2NOS2 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
PubChem CID90632904
Molecular FormulaC17H17F2NOS2
Molecular Weight353.46 g/mol
Exact Mass353.07
IUPAC Name2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C17H17F2NOS2/c18-13-4-3-12(14(19)11-13)10-17(21)20-6-5-16(23-9-7-20)15-2-1-8-22-15/h1-4,8,11,16H,5-7,9-10H2
InChIKeyBPNMAFSQAIEEMN-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 80662068
3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one
CID 90632921
2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632808
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632691
N-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]benzamide
CID 90632575
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
CID 121191536
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 121163818
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 90630778

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone (CID 90632904) is 2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone is O=C(Cc1ccc(F)cc1F)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is BPNMAFSQAIEEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NOS2/c18-13-4-3-12(14(19)11-13)10-17(21)20-6-5-16(23-9-7-20)15-2-1-8-22-15/h1-4,8,11,16H,5-7,9-10H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 353.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 90632904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).