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

C20H25NO6S — CID 8525237

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCCCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H25NO6S/c1-3-7-21(16-6-8-28(24,25)13-16)19(22)12-27-20(23)10-15-11-26-18-9-14(2)4-5-17(15)18/h4-5,9,11,16H,3,6-8,10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyQDRDVWBXZMXGHT-MRXNPFEDSA-N
MW407.49 g/mol
LogP2.25
Rot. Bonds7

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 8525237) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID8525237
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCCCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H25NO6S/c1-3-7-21(16-6-8-28(24,25)13-16)19(22)12-27-20(23)10-15-11-26-18-9-14(2)4-5-17(15)18/h4-5,9,11,16H,3,6-8,10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyQDRDVWBXZMXGHT-MRXNPFEDSA-N
XLogP2.25
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525241
[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-[(3-methylbenzoyl)amino]acetate
CID 9363946
[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-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8887166
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901485
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901445
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984768

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 8525237) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is CCCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is QDRDVWBXZMXGHT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-3-7-21(16-6-8-28(24,25)13-16)19(22)12-27-20(23)10-15-11-26-18-9-14(2)4-5-17(15)18/h4-5,9,11,16H,3,6-8,10,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 407.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8525237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).