[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

C17H17Cl2NO6S2 — CID 25338245

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)sc2c1Cl
InChIInChI=1S/C17H17Cl2NO6S2/c1-20(9-5-6-28(23,24)8-9)12(21)7-26-17(22)16-13(18)10-3-4-11(25-2)14(19)15(10)27-16/h3-4,9H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyWLGYBZGDFSDSEF-VIFPVBQESA-N
MW466.36 g/mol
LogP3.02
Rot. Bonds5

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 25338245) has the molecular formula C17H17Cl2NO6S2 and a molecular weight of 466.36 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID25338245
Molecular FormulaC17H17Cl2NO6S2
Molecular Weight466.36 g/mol
Exact Mass464.99
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)sc2c1Cl
InChIInChI=1S/C17H17Cl2NO6S2/c1-20(9-5-6-28(23,24)8-9)12(21)7-26-17(22)16-13(18)10-3-4-11(25-2)14(19)15(10)27-16/h3-4,9H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyWLGYBZGDFSDSEF-VIFPVBQESA-N
XLogP3.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 41306947
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
(2-oxo-2-piperidin-1-ylethyl) 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3978047
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970699
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 41156062
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 2486880
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110767252
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46824292
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 25338245) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)sc2c1Cl.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is WLGYBZGDFSDSEF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17Cl2NO6S2/c1-20(9-5-6-28(23,24)8-9)12(21)7-26-17(22)16-13(18)10-3-4-11(25-2)14(19)15(10)27-16/h3-4,9H,5-8H2,1-2H3/t9-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 466.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 25338245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).