(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide

C27H20ClN3OS — CID 40591536

IUPAC(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
SMILESC[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C27H20ClN3OS/c1-18(26(32)30-22-10-6-3-7-11-22)33-27-24(17-29)23(19-12-14-21(28)15-13-19)16-25(31-27)20-8-4-2-5-9-20/h2-16,18H,1H3,(H,30,32)/t18-/m1/s1
InChIKeyLABCSEJIMGWYDB-GOSISDBHSA-N
MW470.00 g/mol
LogP7.06
Rot. Bonds6

About (2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide

(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide (PubChem CID 40591536) has the molecular formula C27H20ClN3OS and a molecular weight of 470.00 g/mol. Its IUPAC name is (2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
PubChem CID40591536
Molecular FormulaC27H20ClN3OS
Molecular Weight470.00 g/mol
Exact Mass469.10
IUPAC Name(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
SMILESC[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C27H20ClN3OS/c1-18(26(32)30-22-10-6-3-7-11-22)33-27-24(17-29)23(19-12-14-21(28)15-13-19)16-25(31-27)20-8-4-2-5-9-20/h2-16,18H,1H3,(H,30,32)/t18-/m1/s1
InChIKeyLABCSEJIMGWYDB-GOSISDBHSA-N
XLogP7.06
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3165382
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152
N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 3165465
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3127704
(2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide
CID 7083919
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3126912
N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3165431
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
CID 25037068
(2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 40601540
(2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
CID 99129855
(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 40582582

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide (CID 40591536) is (2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide is C[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N)C(=O)Nc1ccccc1.
What is the InChIKey of (2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide?
The InChIKey is LABCSEJIMGWYDB-GOSISDBHSA-N. The full InChI is InChI=1S/C27H20ClN3OS/c1-18(26(32)30-22-10-6-3-7-11-22)33-27-24(17-29)23(19-12-14-21(28)15-13-19)16-25(31-27)20-8-4-2-5-9-20/h2-16,18H,1H3,(H,30,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide?
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide has a molecular weight of 470.00 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 40591536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).