2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone

C17H17ClFNO3S2 — CID 129357526

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H17ClFNO3S2/c18-13-3-1-4-14(19)12(13)11-17(21)20-7-6-16(15-5-2-9-24-15)25(22,23)10-8-20/h1-5,9,16H,6-8,10-11H2/t16-/m1/s1
InChIKeyRWZPXFJAYNSYJA-MRXNPFEDSA-N
MW401.91 g/mol
LogP3.47
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone (PubChem CID 129357526) has the molecular formula C17H17ClFNO3S2 and a molecular weight of 401.91 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone
PubChem CID129357526
Molecular FormulaC17H17ClFNO3S2
Molecular Weight401.91 g/mol
Exact Mass401.03
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H17ClFNO3S2/c18-13-3-1-4-14(19)12(13)11-17(21)20-7-6-16(15-5-2-9-24-15)25(22,23)10-8-20/h1-5,9,16H,6-8,10-11H2/t16-/m1/s1
InChIKeyRWZPXFJAYNSYJA-MRXNPFEDSA-N
XLogP3.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
CID 121191536
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
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-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
3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191360
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 17482603
[(1S)-cyclohex-3-en-1-yl]-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357536
3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
CID 121191370

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone (CID 129357526) is 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CC[C@H](c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone?
The InChIKey is RWZPXFJAYNSYJA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17ClFNO3S2/c18-13-3-1-4-14(19)12(13)11-17(21)20-7-6-16(15-5-2-9-24-15)25(22,23)10-8-20/h1-5,9,16H,6-8,10-11H2/t16-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone has a molecular weight of 401.91 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 129357526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).