[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C21H27NO6S — CID 8525241

IUPAC[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCCCCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H27NO6S/c1-3-4-8-22(17-7-9-29(25,26)14-17)20(23)13-28-21(24)11-16-12-27-19-10-15(2)5-6-18(16)19/h5-6,10,12,17H,3-4,7-9,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyZREIQFGMRMWBTP-QGZVFWFLSA-N
MW421.52 g/mol
LogP2.64
Rot. Bonds8

About [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 8525241) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID8525241
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCCCCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H27NO6S/c1-3-4-8-22(17-7-9-29(25,26)14-17)20(23)13-28-21(24)11-16-12-27-19-10-15(2)5-6-18(16)19/h5-6,10,12,17H,3-4,7-9,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyZREIQFGMRMWBTP-QGZVFWFLSA-N
XLogP2.64
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525237
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7715297
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415045
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 40870830
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782875
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 42974535
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
CID 41229443
2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86888711
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55530189
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 8525241) is [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is CCCCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is ZREIQFGMRMWBTP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-3-4-8-22(17-7-9-29(25,26)14-17)20(23)13-28-21(24)11-16-12-27-19-10-15(2)5-6-18(16)19/h5-6,10,12,17H,3-4,7-9,11,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 421.52 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8525241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).