1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one

C19H22FNO3S2 — CID 119104424

IUPAC1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
SMILESCc1ccsc1CCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C19H22FNO3S2/c1-14-9-12-25-17(14)6-7-19(22)21-10-8-18(26(23,24)13-11-21)15-4-2-3-5-16(15)20/h2-5,9,12,18H,6-8,10-11,13H2,1H3
InChIKeyISRYGIGOKLPIFN-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.52
Rot. Bonds4

About 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one

1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one (PubChem CID 119104424) has the molecular formula C19H22FNO3S2 and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
PubChem CID119104424
Molecular FormulaC19H22FNO3S2
Molecular Weight395.52 g/mol
Exact Mass395.10
IUPAC Name1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
SMILESCc1ccsc1CCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C19H22FNO3S2/c1-14-9-12-25-17(14)6-7-19(22)21-10-8-18(26(23,24)13-11-21)15-4-2-3-5-16(15)20/h2-5,9,12,18H,6-8,10-11,13H2,1H3
InChIKeyISRYGIGOKLPIFN-UHFFFAOYSA-N
XLogP3.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 119104458
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one
CID 121192083
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 90616823
3,3,3-trifluoro-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one
CID 121192496
2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192549
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
3-(3-methylthiophen-2-yl)-1-piperazin-1-ylpropan-1-one
CID 82511099
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 121192259
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
CID 121191536
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
(4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192290

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one (CID 119104424) is 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one is Cc1ccsc1CCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The InChIKey is ISRYGIGOKLPIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3S2/c1-14-9-12-25-17(14)6-7-19(22)21-10-8-18(26(23,24)13-11-21)15-4-2-3-5-16(15)20/h2-5,9,12,18H,6-8,10-11,13H2,1H3.
What are the key properties of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one has a molecular weight of 395.52 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 119104424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).