methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate

C20H25N3O9S — CID 5373051

IUPACmethyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate
SMILESCOC(=O)C1OC(NC(=S)Nc2ccccc2N)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H25N3O9S/c1-9(24)29-14-15(30-10(2)25)17(19(27)28-4)32-18(16(14)31-11(3)26)23-20(33)22-13-8-6-5-7-12(13)21/h5-8,14-18H,21H2,1-4H3,(H2,22,23,33)
InChIKeyOUWRHTAWHPUIHV-UHFFFAOYSA-N
MW483.50 g/mol
LogP0.25
Rot. Bonds6

About methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate (PubChem CID 5373051) has the molecular formula C20H25N3O9S and a molecular weight of 483.50 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate
PubChem CID5373051
Molecular FormulaC20H25N3O9S
Molecular Weight483.50 g/mol
Exact Mass483.13
IUPAC Namemethyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate
SMILESCOC(=O)C1OC(NC(=S)Nc2ccccc2N)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H25N3O9S/c1-9(24)29-14-15(30-10(2)25)17(19(27)28-4)32-18(16(14)31-11(3)26)23-20(33)22-13-8-6-5-7-12(13)21/h5-8,14-18H,21H2,1-4H3,(H2,22,23,33)
InChIKeyOUWRHTAWHPUIHV-UHFFFAOYSA-N
XLogP0.25
TPSA164.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate (CID 5373051) is methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate is COC(=O)C1OC(NC(=S)Nc2ccccc2N)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate?
The InChIKey is OUWRHTAWHPUIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O9S/c1-9(24)29-14-15(30-10(2)25)17(19(27)28-4)32-18(16(14)31-11(3)26)23-20(33)22-13-8-6-5-7-12(13)21/h5-8,14-18H,21H2,1-4H3,(H2,22,23,33).
What are the key properties of methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate has a molecular weight of 483.50 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-[(2-aminophenyl)carbamothioylamino]oxane-2-carboxylate is sourced from PubChem (CID 5373051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).