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

C20H23NO6S — CID 7715297

IUPAC[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)coc2c1
InChIInChI=1S/C20H23NO6S/c1-13-2-5-17-14(10-26-18(17)8-13)9-20(23)27-11-19(22)21(15-3-4-15)16-6-7-28(24,25)12-16/h2,5,8,10,15-16H,3-4,6-7,9,11-12H2,1H3/t16-/m1/s1
InChIKeyFDVHLWPZLRJVAW-MRXNPFEDSA-N
MW405.47 g/mol
LogP2.01
Rot. Bonds6

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

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 7715297) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID7715297
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)coc2c1
InChIInChI=1S/C20H23NO6S/c1-13-2-5-17-14(10-26-18(17)8-13)9-20(23)27-11-19(22)21(15-3-4-15)16-6-7-28(24,25)12-16/h2,5,8,10,15-16H,3-4,6-7,9,11-12H2,1H3/t16-/m1/s1
InChIKeyFDVHLWPZLRJVAW-MRXNPFEDSA-N
XLogP2.01
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[cyclopropyl-[(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-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525241
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415045
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
CID 7697884
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 40870830
[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-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7699786
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525175
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901965
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901485
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525269
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8925327

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 7715297) is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)coc2c1.
What is the InChIKey of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is FDVHLWPZLRJVAW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-13-2-5-17-14(10-26-18(17)8-13)9-20(23)27-11-19(22)21(15-3-4-15)16-6-7-28(24,25)12-16/h2,5,8,10,15-16H,3-4,6-7,9,11-12H2,1H3/t16-/m1/s1.
What are the key properties of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 405.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7715297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).