methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate

C20H24N2O9S — CID 5363857

IUPACmethyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate
SMILESCOC(=O)C1OC(NC(=S)Nc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24N2O9S/c1-10(23)28-14-15(29-11(2)24)17(19(26)27-4)31-18(16(14)30-12(3)25)22-20(32)21-13-8-6-5-7-9-13/h5-9,14-18H,1-4H3,(H2,21,22,32)
InChIKeyDSDVRZAQIJDREC-UHFFFAOYSA-N
MW468.48 g/mol
LogP0.67
Rot. Bonds6

About methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate (PubChem CID 5363857) has the molecular formula C20H24N2O9S and a molecular weight of 468.48 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate
PubChem CID5363857
Molecular FormulaC20H24N2O9S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Namemethyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate
SMILESCOC(=O)C1OC(NC(=S)Nc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24N2O9S/c1-10(23)28-14-15(29-11(2)24)17(19(26)27-4)31-18(16(14)30-12(3)25)22-20(32)21-13-8-6-5-7-9-13/h5-9,14-18H,1-4H3,(H2,21,22,32)
InChIKeyDSDVRZAQIJDREC-UHFFFAOYSA-N
XLogP0.67
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 50.67
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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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate (CID 5363857) is methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate is COC(=O)C1OC(NC(=S)Nc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate?
The InChIKey is DSDVRZAQIJDREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O9S/c1-10(23)28-14-15(29-11(2)24)17(19(26)27-4)31-18(16(14)30-12(3)25)22-20(32)21-13-8-6-5-7-9-13/h5-9,14-18H,1-4H3,(H2,21,22,32).
What are the key properties of methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate has a molecular weight of 468.48 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-(phenylcarbamothioylamino)oxane-2-carboxylate is sourced from PubChem (CID 5363857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).