ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate

C24H33N3O5S — CID 162518959

IUPACethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate
SMILESCCOC(=O)C(O)(CNC(=S)Nc1c(C)c(CC)cc2c1CCC2)c1cc(C(C)(C)O)on1
InChIInChI=1S/C24H33N3O5S/c1-6-15-11-16-9-8-10-17(16)20(14(15)3)26-22(33)25-13-24(30,21(28)31-7-2)18-12-19(32-27-18)23(4,5)29/h11-12,29-30H,6-10,13H2,1-5H3,(H2,25,26,33)
InChIKeyCFHHESRNJBIEIB-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.00
Rot. Bonds8

About ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate

ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate (PubChem CID 162518959) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate
PubChem CID162518959
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Nameethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate
SMILESCCOC(=O)C(O)(CNC(=S)Nc1c(C)c(CC)cc2c1CCC2)c1cc(C(C)(C)O)on1
InChIInChI=1S/C24H33N3O5S/c1-6-15-11-16-9-8-10-17(16)20(14(15)3)26-22(33)25-13-24(30,21(28)31-7-2)18-12-19(32-27-18)23(4,5)29/h11-12,29-30H,6-10,13H2,1-5H3,(H2,25,26,33)
InChIKeyCFHHESRNJBIEIB-UHFFFAOYSA-N
XLogP3.00
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate (CID 162518959) is ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate is CCOC(=O)C(O)(CNC(=S)Nc1c(C)c(CC)cc2c1CCC2)c1cc(C(C)(C)O)on1.
What is the InChIKey of ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate?
The InChIKey is CFHHESRNJBIEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-6-15-11-16-9-8-10-17(16)20(14(15)3)26-22(33)25-13-24(30,21(28)31-7-2)18-12-19(32-27-18)23(4,5)29/h11-12,29-30H,6-10,13H2,1-5H3,(H2,25,26,33).
What are the key properties of ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate?
ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate has a molecular weight of 475.61 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-ethyl-5-methyl-2,3-dihydro-1H-inden-4-yl)carbamothioylamino]-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]propanoate is sourced from PubChem (CID 162518959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).