[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate

C24H27N3O9S2 — CID 102390182

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 102390182) has the molecular formula C24H27N3O9S2 and a molecular weight of 565.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 102390182
• Molecular Formula: C24H27N3O9S2
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.12
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](S/C(Nc2ccccc2)=C(\C#N)C(N)=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H27N3O9S2/c1-12(28)32-11-18-19(33-13(2)29)20(34-14(3)30)21(35-15(4)31)24(36-18)38-23(17(10-25)22(26)37)27-16-8-6-5-7-9-16/h5-9,18-21,24,27H,11H2,1-4H3,(H2,26,37)/b23-17+/t18-,19-,20+,21-,24-/m1/s1
• InChIKey: FUSRSKIZBZYCEV-RDRRCULOSA-N
• XLogP: 1.94
• TPSA: 176.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate (CID 102390182) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](S/C(Nc2ccccc2)=C(\C#N)C(N)=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate?

The InChIKey is FUSRSKIZBZYCEV-RDRRCULOSA-N. The full InChI is InChI=1S/C24H27N3O9S2/c1-12(28)32-11-18-19(33-13(2)29)20(34-14(3)30)21(35-15(4)31)24(36-18)38-23(17(10-25)22(26)37)27-16-8-6-5-7-9-16/h5-9,18-21,24,27H,11H2,1-4H3,(H2,26,37)/b23-17+/t18-,19-,20+,21-,24-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 565.63 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 102390182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).