2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone

C16H17Cl2NO4S — CID 138057625

IUPAC2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone
SMILESCC1CN(C(=O)Cc2coc3c(Cl)c(Cl)ccc23)CCS(=O)(=O)C1
InChIInChI=1S/C16H17Cl2NO4S/c1-10-7-19(4-5-24(21,22)9-10)14(20)6-11-8-23-16-12(11)2-3-13(17)15(16)18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyXOWMHTVFQMIQFC-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.18
Rot. Bonds2

About 2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone

2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone (PubChem CID 138057625) has the molecular formula C16H17Cl2NO4S and a molecular weight of 390.29 g/mol. Its IUPAC name is 2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone
PubChem CID138057625
Molecular FormulaC16H17Cl2NO4S
Molecular Weight390.29 g/mol
Exact Mass389.03
IUPAC Name2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone
SMILESCC1CN(C(=O)Cc2coc3c(Cl)c(Cl)ccc23)CCS(=O)(=O)C1
InChIInChI=1S/C16H17Cl2NO4S/c1-10-7-19(4-5-24(21,22)9-10)14(20)6-11-8-23-16-12(11)2-3-13(17)15(16)18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyXOWMHTVFQMIQFC-UHFFFAOYSA-N
XLogP3.18
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone (CID 138057625) is 2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone is CC1CN(C(=O)Cc2coc3c(Cl)c(Cl)ccc23)CCS(=O)(=O)C1.
What is the InChIKey of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The InChIKey is XOWMHTVFQMIQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4S/c1-10-7-19(4-5-24(21,22)9-10)14(20)6-11-8-23-16-12(11)2-3-13(17)15(16)18/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone has a molecular weight of 390.29 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-1-benzofuran-3-yl)-1-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 138057625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).