[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C18H19ClN2O6S2 — CID 4589326

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19ClN2O6S2/c1-21(11-6-7-29(25,26)10-11)14(22)9-27-15(23)8-20-18(24)17-16(19)12-4-2-3-5-13(12)28-17/h2-5,11H,6-10H2,1H3,(H,20,24)
InChIKeyBSDPKIQTWUVMTF-UHFFFAOYSA-N
MW458.95 g/mol
LogP1.47
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 4589326) has the molecular formula C18H19ClN2O6S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID4589326
Molecular FormulaC18H19ClN2O6S2
Molecular Weight458.95 g/mol
Exact Mass458.04
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19ClN2O6S2/c1-21(11-6-7-29(25,26)10-11)14(22)9-27-15(23)8-20-18(24)17-16(19)12-4-2-3-5-13(12)28-17/h2-5,11H,6-10H2,1H3,(H,20,24)
InChIKeyBSDPKIQTWUVMTF-UHFFFAOYSA-N
XLogP1.47
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2425149
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-benzothiophene-2-carboxamide
CID 2973977
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16496658
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 24326117
(2-Amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2441502
3-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzo[b]thiophene-2-carboxamide
CID 2810899
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-[(3-chloro-1-benzothiophen-2-YL)formamido]acetate
CID 25162051
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16316005
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16496637
Ethyl 1-[2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]oxyacetyl]piperidine-4-carboxylate
CID 24326073
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 24326143
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 24980248

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 4589326) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is BSDPKIQTWUVMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6S2/c1-21(11-6-7-29(25,26)10-11)14(22)9-27-15(23)8-20-18(24)17-16(19)12-4-2-3-5-13(12)28-17/h2-5,11H,6-10H2,1H3,(H,20,24).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 458.95 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 4589326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).