N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide

C23H23NO6S — CID 59771404

IUPACN-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide
SMILESO=C(Nc1ccccc1)c1cc2ccccc2cc1O[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H23NO6S/c25-12-18-19(26)20(27)21(28)23(31-18)30-17-11-14-7-5-4-6-13(14)10-16(17)22(29)24-15-8-2-1-3-9-15/h1-11,18-21,23,25-28H,12H2,(H,24,29)/t18-,19-,20+,21-,23-/m1/s1
InChIKeyIPPAKDYODIFVBM-ZFVIQDPVSA-N
MW441.51 g/mol
LogP1.99
Rot. Bonds5

About N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide

N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide (PubChem CID 59771404) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide
PubChem CID59771404
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC NameN-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide
SMILESO=C(Nc1ccccc1)c1cc2ccccc2cc1O[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H23NO6S/c25-12-18-19(26)20(27)21(28)23(31-18)30-17-11-14-7-5-4-6-13(14)10-16(17)22(29)24-15-8-2-1-3-9-15/h1-11,18-21,23,25-28H,12H2,(H,24,29)/t18-,19-,20+,21-,23-/m1/s1
InChIKeyIPPAKDYODIFVBM-ZFVIQDPVSA-N
XLogP1.99
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide?
The IUPAC name of N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide (CID 59771404) is N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide.
What is the SMILES notation for N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide?
The canonical SMILES for N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide is O=C(Nc1ccccc1)c1cc2ccccc2cc1O[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide?
The InChIKey is IPPAKDYODIFVBM-ZFVIQDPVSA-N. The full InChI is InChI=1S/C23H23NO6S/c25-12-18-19(26)20(27)21(28)23(31-18)30-17-11-14-7-5-4-6-13(14)10-16(17)22(29)24-15-8-2-1-3-9-15/h1-11,18-21,23,25-28H,12H2,(H,24,29)/t18-,19-,20+,21-,23-/m1/s1.
What are the key properties of N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide?
N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 1.99, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxynaphthalene-2-carboxamide is sourced from PubChem (CID 59771404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).