[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone

C19H20FNO3S2 — CID 129357671

IUPAC[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
SMILESCSc1cccc(C(=O)N2CC[C@@H](c3ccccc3F)S(=O)(=O)CC2)c1
InChIInChI=1S/C19H20FNO3S2/c1-25-15-6-4-5-14(13-15)19(22)21-10-9-18(26(23,24)12-11-21)16-7-2-3-8-17(16)20/h2-8,13,18H,9-12H2,1H3/t18-/m0/s1
InChIKeyUKKWARKRIAYSAR-SFHVURJKSA-N
MW393.51 g/mol
LogP3.55
Rot. Bonds3

About [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone

[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone (PubChem CID 129357671) has the molecular formula C19H20FNO3S2 and a molecular weight of 393.51 g/mol. Its IUPAC name is [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
PubChem CID129357671
Molecular FormulaC19H20FNO3S2
Molecular Weight393.51 g/mol
Exact Mass393.09
IUPAC Name[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
SMILESCSc1cccc(C(=O)N2CC[C@@H](c3ccccc3F)S(=O)(=O)CC2)c1
InChIInChI=1S/C19H20FNO3S2/c1-25-15-6-4-5-14(13-15)19(22)21-10-9-18(26(23,24)12-11-21)16-7-2-3-8-17(16)20/h2-8,13,18H,9-12H2,1H3/t18-/m0/s1
InChIKeyUKKWARKRIAYSAR-SFHVURJKSA-N
XLogP3.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 121021581
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 121192226
1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192253
3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 121192500
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
5-[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 129357971
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 129356377

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone?
The IUPAC name of [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone (CID 129357671) is [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone?
The canonical SMILES for [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone is CSc1cccc(C(=O)N2CC[C@@H](c3ccccc3F)S(=O)(=O)CC2)c1.
What is the InChIKey of [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone?
The InChIKey is UKKWARKRIAYSAR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20FNO3S2/c1-25-15-6-4-5-14(13-15)19(22)21-10-9-18(26(23,24)12-11-21)16-7-2-3-8-17(16)20/h2-8,13,18H,9-12H2,1H3/t18-/m0/s1.
What are the key properties of [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone?
[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone has a molecular weight of 393.51 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone is sourced from PubChem (CID 129357671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).