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

C17H18FNO3S2 — CID 121191536

IUPAC1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H18FNO3S2/c18-14-5-2-1-4-13(14)12-17(20)19-8-7-16(15-6-3-10-23-15)24(21,22)11-9-19/h1-6,10,16H,7-9,11-12H2
InChIKeyDRSMSVCVZCOJKB-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.82
Rot. Bonds3

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

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone (PubChem CID 121191536) has the molecular formula C17H18FNO3S2 and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
PubChem CID121191536
Molecular FormulaC17H18FNO3S2
Molecular Weight367.47 g/mol
Exact Mass367.07
IUPAC Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H18FNO3S2/c18-14-5-2-1-4-13(14)12-17(20)19-8-7-16(15-6-3-10-23-15)24(21,22)11-9-19/h1-6,10,16H,7-9,11-12H2
InChIKeyDRSMSVCVZCOJKB-UHFFFAOYSA-N
XLogP2.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone
CID 129357526
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
CID 121191578
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191360
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 119104306
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-methylphenoxy)ethanone
CID 121191434
1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one
CID 121191645
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone
CID 121191429
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
CID 121191418
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121021492

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone (CID 121191536) is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone is O=C(Cc1ccccc1F)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone?
The InChIKey is DRSMSVCVZCOJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S2/c18-14-5-2-1-4-13(14)12-17(20)19-8-7-16(15-6-3-10-23-15)24(21,22)11-9-19/h1-6,10,16H,7-9,11-12H2.
What are the key properties of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone?
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone has a molecular weight of 367.47 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 121191536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).