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

C11H14BrNO6S — CID 11516172

IUPAC3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1sccc1Br
InChIInChI=1S/C11H14BrNO6S/c12-4-1-2-20-9(4)10(18)13-11-8(17)7(16)6(15)5(3-14)19-11/h1-2,5-8,11,14-17H,3H2,(H,13,18)/t5-,6-,7+,8-,11-/m1/s1
InChIKeyHOANBKZKJUWEFS-NEBGFLKFSA-N
MW368.21 g/mol
LogP-0.96
Rot. Bonds3

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

3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide (PubChem CID 11516172) has the molecular formula C11H14BrNO6S and a molecular weight of 368.21 g/mol. Its IUPAC name is 3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
PubChem CID11516172
Molecular FormulaC11H14BrNO6S
Molecular Weight368.21 g/mol
Exact Mass366.97
IUPAC Name3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1sccc1Br
InChIInChI=1S/C11H14BrNO6S/c12-4-1-2-20-9(4)10(18)13-11-8(17)7(16)6(15)5(3-14)19-11/h1-2,5-8,11,14-17H,3H2,(H,13,18)/t5-,6-,7+,8-,11-/m1/s1
InChIKeyHOANBKZKJUWEFS-NEBGFLKFSA-N
XLogP-0.96
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide (CID 11516172) is 3-bromo-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-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide is O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The InChIKey is HOANBKZKJUWEFS-NEBGFLKFSA-N. The full InChI is InChI=1S/C11H14BrNO6S/c12-4-1-2-20-9(4)10(18)13-11-8(17)7(16)6(15)5(3-14)19-11/h1-2,5-8,11,14-17H,3H2,(H,13,18)/t5-,6-,7+,8-,11-/m1/s1.
What are the key properties of 3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide has a molecular weight of 368.21 g/mol, XLogP of -0.96, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11516172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).