3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one

C18H19ClFNO3S2 — CID 119104306

IUPAC3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CCc1ccc(F)c(Cl)c1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C18H19ClFNO3S2/c19-14-12-13(3-5-15(14)20)4-6-18(22)21-8-7-17(16-2-1-10-25-16)26(23,24)11-9-21/h1-3,5,10,12,17H,4,6-9,11H2
InChIKeyJCJVHPODRVXPSC-UHFFFAOYSA-N
MW415.94 g/mol
LogP3.86
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one

3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 119104306) has the molecular formula C18H19ClFNO3S2 and a molecular weight of 415.94 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID119104306
Molecular FormulaC18H19ClFNO3S2
Molecular Weight415.94 g/mol
Exact Mass415.05
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CCc1ccc(F)c(Cl)c1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C18H19ClFNO3S2/c19-14-12-13(3-5-15(14)20)4-6-18(22)21-8-7-17(16-2-1-10-25-16)26(23,24)11-9-21/h1-3,5,10,12,17H,4,6-9,11H2
InChIKeyJCJVHPODRVXPSC-UHFFFAOYSA-N
XLogP3.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 53.86
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-(2-fluorophenyl)ethanone
CID 121191536
3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191360
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-thiophen-3-ylethanone
CID 121191578
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191599
(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357064
3-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylpropan-1-one
CID 139029147
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
CID 121191370
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one (CID 119104306) is 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one is O=C(CCc1ccc(F)c(Cl)c1)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is JCJVHPODRVXPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO3S2/c19-14-12-13(3-5-15(14)20)4-6-18(22)21-8-7-17(16-2-1-10-25-16)26(23,24)11-9-21/h1-3,5,10,12,17H,4,6-9,11H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 415.94 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 119104306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).