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

C13H15NO6S — CID 11515158

IUPAC4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
SMILESC#Cc1csc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C13H15NO6S/c1-2-6-3-8(21-5-6)12(19)14-13-11(18)10(17)9(16)7(4-15)20-13/h1,3,5,7,9-11,13,15-18H,4H2,(H,14,19)/t7-,9-,10+,11-,13-/m1/s1
InChIKeyDBMSMJZZKDTAIM-JEUROIALSA-N
MW313.33 g/mol
LogP-1.74
Rot. Bonds3

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

4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide (PubChem CID 11515158) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
PubChem CID11515158
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
SMILESC#Cc1csc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C13H15NO6S/c1-2-6-3-8(21-5-6)12(19)14-13-11(18)10(17)9(16)7(4-15)20-13/h1,3,5,7,9-11,13,15-18H,4H2,(H,14,19)/t7-,9-,10+,11-,13-/m1/s1
InChIKeyDBMSMJZZKDTAIM-JEUROIALSA-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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Related Compounds

N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]thiophene-2-carboxamide
CID 168285079
N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
CID 9814504
3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
CID 11516172
3-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
CID 11544149
5-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
CID 11551228
3-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
CID 11681037
5-ethyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
CID 11681242
5-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
CID 11689184
3,4,5-Trihydroxy-6-(thiophene-2-carbonylamino)oxane-2-carboxylic acid
CID 44340158
N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]thiophene-2-carboxamide
CID 71770816
1,5-anhydro-2,3-dideoxy-3-{[(4,5-dimethyl-2-thienyl)carbonyl]amino}-D-threo-pentitol
CID 91762338
1,5-anhydro-2,3-dideoxy-3-{[(5-isopropyl-3-thienyl)carbonyl]amino}-D-threo-pentitol
CID 91762989

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide (CID 11515158) is 4-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 4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide is C#Cc1csc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of 4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The InChIKey is DBMSMJZZKDTAIM-JEUROIALSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-2-6-3-8(21-5-6)12(19)14-13-11(18)10(17)9(16)7(4-15)20-13/h1,3,5,7,9-11,13,15-18H,4H2,(H,14,19)/t7-,9-,10+,11-,13-/m1/s1.
What are the key properties of 4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
4-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 4-ethynyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11515158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).