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

C22H19ClN2O5S2 — CID 102128445

IUPAC4-(4-chlorophenyl)-6-thiophen-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H19ClN2O5S2/c23-12-5-3-11(4-6-12)13-8-15(17-2-1-7-31-17)25-21(14(13)9-24)32-22-20(29)19(28)18(27)16(10-26)30-22/h1-8,16,18-20,22,26-29H,10H2/t16-,18+,19+,20-,22+/m1/s1
InChIKeyFPEFXHGPBJZFOJ-QQRBNAFBSA-N
MW490.99 g/mol
LogP2.89
Rot. Bonds5

About 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

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 (PubChem CID 102128445) has the molecular formula C22H19ClN2O5S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-thiophen-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
PubChem CID102128445
Molecular FormulaC22H19ClN2O5S2
Molecular Weight490.99 g/mol
Exact Mass490.04
IUPAC Name4-(4-chlorophenyl)-6-thiophen-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H19ClN2O5S2/c23-12-5-3-11(4-6-12)13-8-15(17-2-1-7-31-17)25-21(14(13)9-24)32-22-20(29)19(28)18(27)16(10-26)30-22/h1-8,16,18-20,22,26-29H,10H2/t16-,18+,19+,20-,22+/m1/s1
InChIKeyFPEFXHGPBJZFOJ-QQRBNAFBSA-N
XLogP2.89
TPSA126.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 4022523
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
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
propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 5120735
2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3336349
2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3355899
2-benzylsulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3334393
4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 3820214
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 1284159
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 5120722
2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 6984680
2-[(R)-(4-chlorophenyl)methylsulfinyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 40945006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is FPEFXHGPBJZFOJ-QQRBNAFBSA-N. The full InChI is InChI=1S/C22H19ClN2O5S2/c23-12-5-3-11(4-6-12)13-8-15(17-2-1-7-31-17)25-21(14(13)9-24)32-22-20(29)19(28)18(27)16(10-26)30-22/h1-8,16,18-20,22,26-29H,10H2/t16-,18+,19+,20-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 490.99 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102128445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).