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

C13H19NO6S — CID 102255185

IUPAC5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C13H19NO6S/c1-2-6-3-4-8(21-6)12(19)14-13-11(18)10(17)9(16)7(5-15)20-13/h3-4,7,9-11,13,15-18H,2,5H2,1H3,(H,14,19)/t7-,9-,10+,11-,13?/m1/s1
InChIKeyRPXVZVQNSLNAEA-KPCWAIEQSA-N
MW317.36 g/mol
LogP-1.16
Rot. Bonds4

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

5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide (PubChem CID 102255185) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
PubChem CID102255185
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C13H19NO6S/c1-2-6-3-4-8(21-6)12(19)14-13-11(18)10(17)9(16)7(5-15)20-13/h3-4,7,9-11,13,15-18H,2,5H2,1H3,(H,14,19)/t7-,9-,10+,11-,13?/m1/s1
InChIKeyRPXVZVQNSLNAEA-KPCWAIEQSA-N
XLogP-1.16
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide (CID 102255185) is 5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide is CCc1ccc(C(=O)NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)s1.
What is the InChIKey of 5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The InChIKey is RPXVZVQNSLNAEA-KPCWAIEQSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-2-6-3-4-8(21-6)12(19)14-13-11(18)10(17)9(16)7(5-15)20-13/h3-4,7,9-11,13,15-18H,2,5H2,1H3,(H,14,19)/t7-,9-,10+,11-,13?/m1/s1.
What are the key properties of 5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide has a molecular weight of 317.36 g/mol, XLogP of -1.16, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 102255185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).