2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone

C17H18FNO2S2 — CID 99878893

IUPAC2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCS[C@@H](c2ccco2)CC1
InChIInChI=1S/C17H18FNO2S2/c18-13-3-5-14(6-4-13)23-12-17(20)19-8-7-16(22-11-9-19)15-2-1-10-21-15/h1-6,10,16H,7-9,11-12H2/t16-/m1/s1
InChIKeyMNUAOVCPQXKCDF-MRXNPFEDSA-N
MW351.47 g/mol
LogP4.22
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 99878893) has the molecular formula C17H18FNO2S2 and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
PubChem CID99878893
Molecular FormulaC17H18FNO2S2
Molecular Weight351.47 g/mol
Exact Mass351.08
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCS[C@@H](c2ccco2)CC1
InChIInChI=1S/C17H18FNO2S2/c18-13-3-5-14(6-4-13)23-12-17(20)19-8-7-16(22-11-9-19)15-2-1-10-21-15/h1-6,10,16H,7-9,11-12H2/t16-/m1/s1
InChIKeyMNUAOVCPQXKCDF-MRXNPFEDSA-N
XLogP4.22
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone with MolForge

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Related Compounds

1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878837
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 90632260
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone
CID 90632169
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 90632257
(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878875
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone (CID 99878893) is 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCS[C@@H](c2ccco2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is MNUAOVCPQXKCDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18FNO2S2/c18-13-3-5-14(6-4-13)23-12-17(20)19-8-7-16(22-11-9-19)15-2-1-10-21-15/h1-6,10,16H,7-9,11-12H2/t16-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 351.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 99878893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).