4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile

C23H20N2O4S — CID 10047758

IUPAC4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1=S
InChIInChI=1S/C23H20N2O4S/c24-12-17-16(14-7-3-1-4-8-14)11-18(15-9-5-2-6-10-15)25(23(17)30)22-21(28)20(27)19(26)13-29-22/h1-11,19-22,26-28H,13H2/t19-,20+,21-,22-/m1/s1
InChIKeySVLDXWDIWOKSIW-CIAFKFPVSA-N
MW420.49 g/mol
LogP3.03
Rot. Bonds3

About 4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile

4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile (PubChem CID 10047758) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile
PubChem CID10047758
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1=S
InChIInChI=1S/C23H20N2O4S/c24-12-17-16(14-7-3-1-4-8-14)11-18(15-9-5-2-6-10-15)25(23(17)30)22-21(28)20(27)19(26)13-29-22/h1-11,19-22,26-28H,13H2/t19-,20+,21-,22-/m1/s1
InChIKeySVLDXWDIWOKSIW-CIAFKFPVSA-N
XLogP3.03
TPSA98.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile (CID 10047758) is 4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1=S.
What is the InChIKey of 4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile?
The InChIKey is SVLDXWDIWOKSIW-CIAFKFPVSA-N. The full InChI is InChI=1S/C23H20N2O4S/c24-12-17-16(14-7-3-1-4-8-14)11-18(15-9-5-2-6-10-15)25(23(17)30)22-21(28)20(27)19(26)13-29-22/h1-11,19-22,26-28H,13H2/t19-,20+,21-,22-/m1/s1.
What are the key properties of 4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile?
4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-sulfanylidene-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 10047758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).