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

C11H14BrNO6S — CID 11689184

IUPAC5-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)c1ccc(Br)s1
InChIInChI=1S/C11H14BrNO6S/c12-6-2-1-5(20-6)10(18)13-11-9(17)8(16)7(15)4(3-14)19-11/h1-2,4,7-9,11,14-17H,3H2,(H,13,18)/t4-,7-,8+,9-,11-/m1/s1
InChIKeyFMQNTGWFWPALDJ-HMKYDSIDSA-N
MW368.21 g/mol
LogP-0.96
Rot. Bonds3

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

5-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide (PubChem CID 11689184) has the molecular formula C11H14BrNO6S and a molecular weight of 368.21 g/mol. Its IUPAC name is 5-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
PubChem CID11689184
Molecular FormulaC11H14BrNO6S
Molecular Weight368.21 g/mol
Exact Mass366.97
IUPAC Name5-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)c1ccc(Br)s1
InChIInChI=1S/C11H14BrNO6S/c12-6-2-1-5(20-6)10(18)13-11-9(17)8(16)7(15)4(3-14)19-11/h1-2,4,7-9,11,14-17H,3H2,(H,13,18)/t4-,7-,8+,9-,11-/m1/s1
InChIKeyFMQNTGWFWPALDJ-HMKYDSIDSA-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 5-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide (CID 11689184) is 5-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 5-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-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)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
The InChIKey is FMQNTGWFWPALDJ-HMKYDSIDSA-N. The full InChI is InChI=1S/C11H14BrNO6S/c12-6-2-1-5(20-6)10(18)13-11-9(17)8(16)7(15)4(3-14)19-11/h1-2,4,7-9,11,14-17H,3H2,(H,13,18)/t4-,7-,8+,9-,11-/m1/s1.
What are the key properties of 5-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide?
5-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 5-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11689184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).