6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile

C22H19ClN2O6S — CID 54758149

IUPAC6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)cc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O
InChIInChI=1S/C22H19ClN2O6S/c23-12-5-3-11(4-6-12)15-8-13(17-2-1-7-32-17)14(9-24)21(30)25(15)22-20(29)19(28)18(27)16(10-26)31-22/h1-8,16,18-20,22,26-29H,10H2/t16-,18-,19+,20-,22-/m1/s1
InChIKeyAOVOZKDTCZVQBW-QKYBYQKWSA-N
MW474.92 g/mol
LogP1.74
Rot. Bonds4

About 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile

6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile (PubChem CID 54758149) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
PubChem CID54758149
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)cc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O
InChIInChI=1S/C22H19ClN2O6S/c23-12-5-3-11(4-6-12)15-8-13(17-2-1-7-32-17)14(9-24)21(30)25(15)22-20(29)19(28)18(27)16(10-26)31-22/h1-8,16,18-20,22,26-29H,10H2/t16-,18-,19+,20-,22-/m1/s1
InChIKeyAOVOZKDTCZVQBW-QKYBYQKWSA-N
XLogP1.74
TPSA135.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

4-(4-chlorophenyl)-6-thiophen-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
CID 102128445
2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile
CID 10624647
4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57397914
N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
CID 45257670
(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71770929
1,6-dimethyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile
CID 82081814
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile
CID 3005861
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(3-thiophen-2-ylphenyl)oxolane-3,4-diol
CID 24853935
4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 10027450
2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 4022523
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylthieno[3,2-d]pyrimidine-2,4-dione
CID 10339482
N-[4-(4-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
CID 45257672

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile (CID 54758149) is 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile is N#Cc1c(-c2cccs2)cc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile?
The InChIKey is AOVOZKDTCZVQBW-QKYBYQKWSA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c23-12-5-3-11(4-6-12)15-8-13(17-2-1-7-32-17)14(9-24)21(30)25(15)22-20(29)19(28)18(27)16(10-26)31-22/h1-8,16,18-20,22,26-29H,10H2/t16-,18-,19+,20-,22-/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile?
6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile has a molecular weight of 474.92 g/mol, XLogP of 1.74, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 54758149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).