N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide

C29H24ClN3O3S — CID 3165465

IUPACN-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SC(C)C(=O)Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C29H24ClN3O3S/c1-18(28(34)32-22-6-4-5-21(30)15-22)37-29-26(17-31)25(19-7-11-23(35-2)12-8-19)16-27(33-29)20-9-13-24(36-3)14-10-20/h4-16,18H,1-3H3,(H,32,34)
InChIKeyKZZCJZPIOBIJFO-UHFFFAOYSA-N
MW530.05 g/mol
LogP7.08
Rot. Bonds8

About N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide

N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 3165465) has the molecular formula C29H24ClN3O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID3165465
Molecular FormulaC29H24ClN3O3S
Molecular Weight530.05 g/mol
Exact Mass529.12
IUPAC NameN-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SC(C)C(=O)Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C29H24ClN3O3S/c1-18(28(34)32-22-6-4-5-21(30)15-22)37-29-26(17-31)25(19-7-11-23(35-2)12-8-19)16-27(33-29)20-9-13-24(36-3)14-10-20/h4-16,18H,1-3H3,(H,32,34)
InChIKeyKZZCJZPIOBIJFO-UHFFFAOYSA-N
XLogP7.08
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 40591536
(2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40599045
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-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23998385
3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23998412
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3127704
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
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3126912
(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 40582582
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25048922

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide (CID 3165465) is N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide is COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SC(C)C(=O)Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is KZZCJZPIOBIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3S/c1-18(28(34)32-22-6-4-5-21(30)15-22)37-29-26(17-31)25(19-7-11-23(35-2)12-8-19)16-27(33-29)20-9-13-24(36-3)14-10-20/h4-16,18H,1-3H3,(H,32,34).
What are the key properties of N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 530.05 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 3165465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).