3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide

C13H15NO6S — CID 11544149

IUPAC3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
SMILESC#Cc1ccsc1C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H15NO6S/c1-2-6-3-4-21-11(6)12(19)14-13-10(18)9(17)8(16)7(5-15)20-13/h1,3-4,7-10,13,15-18H,5H2,(H,14,19)/t7-,8-,9+,10-,13-/m1/s1
InChIKeyCPAPYRHSPVSZFU-OAZVDXGHSA-N
MW313.33 g/mol
LogP-1.74
Rot. Bonds3

About 3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide

3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide (PubChem CID 11544149) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
PubChem CID11544149
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
SMILESC#Cc1ccsc1C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H15NO6S/c1-2-6-3-4-21-11(6)12(19)14-13-10(18)9(17)8(16)7(5-15)20-13/h1,3-4,7-10,13,15-18H,5H2,(H,14,19)/t7-,8-,9+,10-,13-/m1/s1
InChIKeyCPAPYRHSPVSZFU-OAZVDXGHSA-N
XLogP-1.74
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide (CID 11544149) is 3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide is C#Cc1ccsc1C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The InChIKey is CPAPYRHSPVSZFU-OAZVDXGHSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-2-6-3-4-21-11(6)12(19)14-13-10(18)9(17)8(16)7(5-15)20-13/h1,3-4,7-10,13,15-18H,5H2,(H,14,19)/t7-,8-,9+,10-,13-/m1/s1.
What are the key properties of 3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide has a molecular weight of 313.33 g/mol, XLogP of -1.74, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11544149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).