ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate

C21H32N2O5S — CID 21154468

IUPACethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate
SMILESCCOC(=O)CCN(CC(C)C)SNCC(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C21H32N2O5S/c1-6-26-18(24)10-11-23(14-15(2)3)29-22-13-19(25)27-17-9-7-8-16-12-21(4,5)28-20(16)17/h7-9,15,22H,6,10-14H2,1-5H3
InChIKeyWRTIFNHRADSGII-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.37
Rot. Bonds11

About ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate

ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate (PubChem CID 21154468) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate
PubChem CID21154468
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Nameethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate
SMILESCCOC(=O)CCN(CC(C)C)SNCC(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C21H32N2O5S/c1-6-26-18(24)10-11-23(14-15(2)3)29-22-13-19(25)27-17-9-7-8-16-12-21(4,5)28-20(16)17/h7-9,15,22H,6,10-14H2,1-5H3
InChIKeyWRTIFNHRADSGII-UHFFFAOYSA-N
XLogP3.37
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate
CID 90477496
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate
CID 21154472
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
CID 3067974
ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylanilino)acetate
CID 3067960
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-bis(2-methylpropyl)acetamide
CID 8551074
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate
CID 3068002
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate
CID 64507465
carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CID 87434791
ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
CID 3067975
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855707
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate (CID 21154468) is ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate is CCOC(=O)CCN(CC(C)C)SNCC(=O)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate?
The InChIKey is WRTIFNHRADSGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-6-26-18(24)10-11-23(14-15(2)3)29-22-13-19(25)27-17-9-7-8-16-12-21(4,5)28-20(16)17/h7-9,15,22H,6,10-14H2,1-5H3.
What are the key properties of ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate?
ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate has a molecular weight of 424.56 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 21154468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).