ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate

C21H26N2O9S — CID 4014881

IUPACethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C21H26N2O9S/c1-5-28-20(27)14-6-8-15(9-7-14)22-21(33)23-19-18(32-13(4)26)17(31-12(3)25)16(10-29-19)30-11(2)24/h6-9,16-19H,5,10H2,1-4H3,(H2,22,23,33)
InChIKeyZUJOUWMKSQZTEG-UHFFFAOYSA-N
MW482.51 g/mol
LogP1.30
Rot. Bonds7

About ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate

ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate (PubChem CID 4014881) has the molecular formula C21H26N2O9S and a molecular weight of 482.51 g/mol. Its IUPAC name is ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate
PubChem CID4014881
Molecular FormulaC21H26N2O9S
Molecular Weight482.51 g/mol
Exact Mass482.14
IUPAC Nameethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C21H26N2O9S/c1-5-28-20(27)14-6-8-15(9-7-14)22-21(33)23-19-18(32-13(4)26)17(31-12(3)25)16(10-29-19)30-11(2)24/h6-9,16-19H,5,10H2,1-4H3,(H2,22,23,33)
InChIKeyZUJOUWMKSQZTEG-UHFFFAOYSA-N
XLogP1.30
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449201
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449202
acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate
CID 23253965
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-methylanilino)oxan-3-yl] acetate
CID 23253956
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid
CID 3482863
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate
CID 88827521
[(2R,3S)-3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate
CID 759175
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate
CID 7614542
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
CID 101089617

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate (CID 4014881) is ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1.
What is the InChIKey of ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate?
The InChIKey is ZUJOUWMKSQZTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O9S/c1-5-28-20(27)14-6-8-15(9-7-14)22-21(33)23-19-18(32-13(4)26)17(31-12(3)25)16(10-29-19)30-11(2)24/h6-9,16-19H,5,10H2,1-4H3,(H2,22,23,33).
What are the key properties of ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate?
ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate has a molecular weight of 482.51 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate is sourced from PubChem (CID 4014881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).