N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide

C15H19NO6S — CID 132529289

IUPACN-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H19NO6S/c1-2-11(18)16-8-3-5-9(6-4-8)23-15-14(21)13(20)12(19)10(7-17)22-15/h2-6,10,12-15,17,19-21H,1,7H2,(H,16,18)/t10-,12-,13+,14+,15-/m1/s1
InChIKeyIGFRSDTXDGTRNH-JSFFLRCESA-N
MW341.39 g/mol
LogP-0.30
Rot. Bonds5

About N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide

N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 132529289) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide
PubChem CID132529289
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC NameN-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H19NO6S/c1-2-11(18)16-8-3-5-9(6-4-8)23-15-14(21)13(20)12(19)10(7-17)22-15/h2-6,10,12-15,17,19-21H,1,7H2,(H,16,18)/t10-,12-,13+,14+,15-/m1/s1
InChIKeyIGFRSDTXDGTRNH-JSFFLRCESA-N
XLogP-0.30
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide (CID 132529289) is N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is IGFRSDTXDGTRNH-JSFFLRCESA-N. The full InChI is InChI=1S/C15H19NO6S/c1-2-11(18)16-8-3-5-9(6-4-8)23-15-14(21)13(20)12(19)10(7-17)22-15/h2-6,10,12-15,17,19-21H,1,7H2,(H,16,18)/t10-,12-,13+,14+,15-/m1/s1.
What are the key properties of N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide?
N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 341.39 g/mol, XLogP of -0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 132529289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).