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

C23H34N2O5S — CID 90477496

IUPACethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate
SMILESCCOC(=O)CCN(SNCC(=O)Oc1cccc2c1OC(C)(C)C2)C1CCCCC1
InChIInChI=1S/C23H34N2O5S/c1-4-28-20(26)13-14-25(18-10-6-5-7-11-18)31-24-16-21(27)29-19-12-8-9-17-15-23(2,3)30-22(17)19/h8-9,12,18,24H,4-7,10-11,13-16H2,1-3H3
InChIKeyZQNPGPTVHMTYNT-UHFFFAOYSA-N
MW450.60 g/mol
LogP4.05
Rot. Bonds10

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

ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate (PubChem CID 90477496) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate
PubChem CID90477496
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Nameethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate
SMILESCCOC(=O)CCN(SNCC(=O)Oc1cccc2c1OC(C)(C)C2)C1CCCCC1
InChIInChI=1S/C23H34N2O5S/c1-4-28-20(26)13-14-25(18-10-6-5-7-11-18)31-24-16-21(27)29-19-12-8-9-17-15-23(2,3)30-22(17)19/h8-9,12,18,24H,4-7,10-11,13-16H2,1-3H3
InChIKeyZQNPGPTVHMTYNT-UHFFFAOYSA-N
XLogP4.05
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.05
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-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate
CID 21154468
ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
CID 3067975
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate
CID 21154472
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylanilino)acetate
CID 3067960
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate
CID 3068002
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
CID 3067974
cyclohexanol;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
CID 174624397
ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate
CID 64507465
[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
carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CID 87434791

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate?
The IUPAC name of ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate (CID 90477496) is ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate.
What is the SMILES notation for ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate?
The canonical SMILES for ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate is CCOC(=O)CCN(SNCC(=O)Oc1cccc2c1OC(C)(C)C2)C1CCCCC1.
What is the InChIKey of ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate?
The InChIKey is ZQNPGPTVHMTYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-4-28-20(26)13-14-25(18-10-6-5-7-11-18)31-24-16-21(27)29-19-12-8-9-17-15-23(2,3)30-22(17)19/h8-9,12,18,24H,4-7,10-11,13-16H2,1-3H3.
What are the key properties of ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate?
ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate has a molecular weight of 450.60 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate is sourced from PubChem (CID 90477496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).