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

C22H32N2O5S — CID 3067975

IUPACethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
SMILESCCOC(=O)CN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C1CCCCC1
InChIInChI=1S/C22H32N2O5S/c1-5-27-19(25)15-24(17-11-7-6-8-12-17)30-23(4)21(26)28-18-13-9-10-16-14-22(2,3)29-20(16)18/h9-10,13,17H,5-8,11-12,14-15H2,1-4H3
InChIKeyAXZWUUHNEYPFFD-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.59
Rot. Bonds7

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

ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate (PubChem CID 3067975) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
PubChem CID3067975
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Nameethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
SMILESCCOC(=O)CN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C1CCCCC1
InChIInChI=1S/C22H32N2O5S/c1-5-27-19(25)15-24(17-11-7-6-8-12-17)30-23(4)21(26)28-18-13-9-10-16-14-22(2,3)29-20(16)18/h9-10,13,17H,5-8,11-12,14-15H2,1-4H3
InChIKeyAXZWUUHNEYPFFD-UHFFFAOYSA-N
XLogP4.59
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
ethyl 3-[cyclohexyl-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanylamino]propanoate
CID 90477496
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
CID 3067974
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) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate
CID 21154472
(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-carbonochloridoyl-N-methylcarbamate
CID 13037458
cyclohexanol;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
CID 174624397
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate?
The IUPAC name of ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate (CID 3067975) is ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate.
What is the SMILES notation for ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate?
The canonical SMILES for ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate is CCOC(=O)CN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C1CCCCC1.
What is the InChIKey of ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate?
The InChIKey is AXZWUUHNEYPFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-5-27-19(25)15-24(17-11-7-6-8-12-17)30-23(4)21(26)28-18-13-9-10-16-14-22(2,3)29-20(16)18/h9-10,13,17H,5-8,11-12,14-15H2,1-4H3.
What are the key properties of ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate?
ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate has a molecular weight of 436.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate is sourced from PubChem (CID 3067975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).