methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate

C24H26N2O9S — CID 101072210

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](NC(=S)Nc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H26N2O9S/c1-12(27)32-18-19(33-13(2)28)21(23(30)31-4)35-22(20(18)34-14(3)29)26-24(36)25-17-10-9-15-7-5-6-8-16(15)11-17/h5-11,18-22H,1-4H3,(H2,25,26,36)/t18-,19-,20+,21-,22+/m0/s1
InChIKeyNXRIPZSCQTWXCM-BIRZXAFVSA-N
MW518.54 g/mol
LogP1.82
Rot. Bonds6

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate (PubChem CID 101072210) has the molecular formula C24H26N2O9S and a molecular weight of 518.54 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate
PubChem CID101072210
Molecular FormulaC24H26N2O9S
Molecular Weight518.54 g/mol
Exact Mass518.14
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](NC(=S)Nc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H26N2O9S/c1-12(27)32-18-19(33-13(2)28)21(23(30)31-4)35-22(20(18)34-14(3)29)26-24(36)25-17-10-9-15-7-5-6-8-16(15)11-17/h5-11,18-22H,1-4H3,(H2,25,26,36)/t18-,19-,20+,21-,22+/m0/s1
InChIKeyNXRIPZSCQTWXCM-BIRZXAFVSA-N
XLogP1.82
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 51.82
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'}

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate (CID 101072210) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](NC(=S)Nc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate?
The InChIKey is NXRIPZSCQTWXCM-BIRZXAFVSA-N. The full InChI is InChI=1S/C24H26N2O9S/c1-12(27)32-18-19(33-13(2)28)21(23(30)31-4)35-22(20(18)34-14(3)29)26-24(36)25-17-10-9-15-7-5-6-8-16(15)11-17/h5-11,18-22H,1-4H3,(H2,25,26,36)/t18-,19-,20+,21-,22+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(naphthalen-2-ylcarbamothioylamino)oxane-2-carboxylate is sourced from PubChem (CID 101072210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).