(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide

C30H27N3O2S — CID 40582580

IUPAC(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C30H27N3O2S/c1-4-35-24-16-14-23(15-17-24)28-18-25(22-11-6-5-7-12-22)26(19-31)30(33-28)36-21(3)29(34)32-27-13-9-8-10-20(27)2/h5-18,21H,4H2,1-3H3,(H,32,34)/t21-/m0/s1
InChIKeyBUJHYJKXSZVJSB-NRFANRHFSA-N
MW493.63 g/mol
LogP7.11
Rot. Bonds8

About (2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide

(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide (PubChem CID 40582580) has the molecular formula C30H27N3O2S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
PubChem CID40582580
Molecular FormulaC30H27N3O2S
Molecular Weight493.63 g/mol
Exact Mass493.18
IUPAC Name(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C30H27N3O2S/c1-4-35-24-16-14-23(15-17-24)28-18-25(22-11-6-5-7-12-22)26(19-31)30(33-28)36-21(3)29(34)32-27-13-9-8-10-20(27)2/h5-18,21H,4H2,1-3H3,(H,32,34)/t21-/m0/s1
InChIKeyBUJHYJKXSZVJSB-NRFANRHFSA-N
XLogP7.11
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 40582582
(2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40599045
N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3165431
2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 3165455
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
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 3125920
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 40591536
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 42981996
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23998385
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 23775179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide (CID 40582580) is (2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide is CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3C)n2)cc1.
What is the InChIKey of (2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide?
The InChIKey is BUJHYJKXSZVJSB-NRFANRHFSA-N. The full InChI is InChI=1S/C30H27N3O2S/c1-4-35-24-16-14-23(15-17-24)28-18-25(22-11-6-5-7-12-22)26(19-31)30(33-28)36-21(3)29(34)32-27-13-9-8-10-20(27)2/h5-18,21H,4H2,1-3H3,(H,32,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide?
(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide has a molecular weight of 493.63 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 40582580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).