N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide

C31H28ClN3O3S — CID 23998385

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SC(C)C(=O)Nc3cc(C)c(Cl)cc3OC)n2)cc1
InChIInChI=1S/C31H28ClN3O3S/c1-18-6-8-21(9-7-18)24-15-27(22-10-12-23(37-4)13-11-22)35-31(25(24)17-33)39-20(3)30(36)34-28-14-19(2)26(32)16-29(28)38-5/h6-16,20H,1-5H3,(H,34,36)
InChIKeyPDYKUESGVCVQIC-UHFFFAOYSA-N
MW558.10 g/mol
LogP7.69
Rot. Bonds8

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 23998385) has the molecular formula C31H28ClN3O3S and a molecular weight of 558.10 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID23998385
Molecular FormulaC31H28ClN3O3S
Molecular Weight558.10 g/mol
Exact Mass557.15
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SC(C)C(=O)Nc3cc(C)c(Cl)cc3OC)n2)cc1
InChIInChI=1S/C31H28ClN3O3S/c1-18-6-8-21(9-7-18)24-15-27(22-10-12-23(37-4)13-11-22)35-31(25(24)17-33)39-20(3)30(36)34-28-14-19(2)26(32)16-29(28)38-5/h6-16,20H,1-5H3,(H,34,36)
InChIKeyPDYKUESGVCVQIC-UHFFFAOYSA-N
XLogP7.69
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40599045
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 3125920
2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 3165455
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23743405
N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 3165465
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide
CID 23998167
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 84919661
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 23914557
(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40582580
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 23746053
2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3165382

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide (CID 23998385) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide is COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SC(C)C(=O)Nc3cc(C)c(Cl)cc3OC)n2)cc1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is PDYKUESGVCVQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O3S/c1-18-6-8-21(9-7-18)24-15-27(22-10-12-23(37-4)13-11-22)35-31(25(24)17-33)39-20(3)30(36)34-28-14-19(2)26(32)16-29(28)38-5/h6-16,20H,1-5H3,(H,34,36).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 558.10 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 23998385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).