ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate

C23H26N2O7S — CID 3068002

IUPACethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate
SMILESCCOC(=O)CN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)Oc1ccccc1
InChIInChI=1S/C23H26N2O7S/c1-5-29-19(26)15-25(22(28)30-17-11-7-6-8-12-17)33-24(4)21(27)31-18-13-9-10-16-14-23(2,3)32-20(16)18/h6-13H,5,14-15H2,1-4H3
InChIKeyZDVRLGCPWAVXEY-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.46
Rot. Bonds7

About ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate

ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate (PubChem CID 3068002) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate
PubChem CID3068002
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Nameethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate
SMILESCCOC(=O)CN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)Oc1ccccc1
InChIInChI=1S/C23H26N2O7S/c1-5-29-19(26)15-25(22(28)30-17-11-7-6-8-12-17)33-24(4)21(27)31-18-13-9-10-16-14-23(2,3)32-20(16)18/h6-13H,5,14-15H2,1-4H3
InChIKeyZDVRLGCPWAVXEY-UHFFFAOYSA-N
XLogP4.46
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate with MolForge

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Related Compounds

ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylanilino)acetate
CID 3067960
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate
CID 21154472
ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
CID 3067975
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
CID 3067974
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[diphenoxyphosphoryl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54543246
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CID 87434791
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
CID 13037458
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate
CID 23620789
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
CID 54183278
ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate
CID 21154468
ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate
CID 90477496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate (CID 3068002) is ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate is CCOC(=O)CN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)Oc1ccccc1.
What is the InChIKey of ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate?
The InChIKey is ZDVRLGCPWAVXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-5-29-19(26)15-25(22(28)30-17-11-7-6-8-12-17)33-24(4)21(27)31-18-13-9-10-16-14-23(2,3)32-20(16)18/h6-13H,5,14-15H2,1-4H3.
What are the key properties of ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate?
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate has a molecular weight of 474.54 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate is sourced from PubChem (CID 3068002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).