[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

C23H29NO6S2 — CID 42972260

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCN(C(=O)COC(=O)c1oc2ccccc2c1CSC1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H29NO6S2/c1-24(16-11-12-32(27,28)15-16)21(25)13-29-23(26)22-19(14-31-17-7-3-2-4-8-17)18-9-5-6-10-20(18)30-22/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3
InChIKeyUGDWHRWVYQOLQM-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.80
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 42972260) has the molecular formula C23H29NO6S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID42972260
Molecular FormulaC23H29NO6S2
Molecular Weight479.62 g/mol
Exact Mass479.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCN(C(=O)COC(=O)c1oc2ccccc2c1CSC1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H29NO6S2/c1-24(16-11-12-32(27,28)15-16)21(25)13-29-23(26)22-19(14-31-17-7-3-2-4-8-17)18-9-5-6-10-20(18)30-22/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3
InChIKeyUGDWHRWVYQOLQM-UHFFFAOYSA-N
XLogP3.80
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8882741
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 5041411
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2479836
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2479592
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 40607199
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2483495
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 27027908
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42977927
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984144

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 42972260) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is CN(C(=O)COC(=O)c1oc2ccccc2c1CSC1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is UGDWHRWVYQOLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S2/c1-24(16-11-12-32(27,28)15-16)21(25)13-29-23(26)22-19(14-31-17-7-3-2-4-8-17)18-9-5-6-10-20(18)30-22/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 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] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 42972260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).