N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide

C32H30ClN3O4S — CID 23998167

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide
SMILESCCC(Sc1nc(-c2ccccc2)cc(-c2cc(OC)ccc2OC)c1C#N)C(=O)Nc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C32H30ClN3O4S/c1-6-30(31(37)35-27-14-19(2)25(33)17-29(27)40-5)41-32-24(18-34)22(16-26(36-32)20-10-8-7-9-11-20)23-15-21(38-3)12-13-28(23)39-4/h7-17,30H,6H2,1-5H3,(H,35,37)
InChIKeyFXTYUTQJDKTUDS-UHFFFAOYSA-N
MW588.13 g/mol
LogP7.78
Rot. Bonds10

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide (PubChem CID 23998167) has the molecular formula C32H30ClN3O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide
PubChem CID23998167
Molecular FormulaC32H30ClN3O4S
Molecular Weight588.13 g/mol
Exact Mass587.16
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide
SMILESCCC(Sc1nc(-c2ccccc2)cc(-c2cc(OC)ccc2OC)c1C#N)C(=O)Nc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C32H30ClN3O4S/c1-6-30(31(37)35-27-14-19(2)25(33)17-29(27)40-5)41-32-24(18-34)22(16-26(36-32)20-10-8-7-9-11-20)23-15-21(38-3)12-13-28(23)39-4/h7-17,30H,6H2,1-5H3,(H,35,37)
InChIKeyFXTYUTQJDKTUDS-UHFFFAOYSA-N
XLogP7.78
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23998385
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23861471
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide
CID 23830292
N-(2-chlorophenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23973220
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270237
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide
CID 23886406
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23998161
3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23998412
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide
CID 23998211
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide
CID 23914538
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23942676
2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269903

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide (CID 23998167) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide is CCC(Sc1nc(-c2ccccc2)cc(-c2cc(OC)ccc2OC)c1C#N)C(=O)Nc1cc(C)c(Cl)cc1OC.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide?
The InChIKey is FXTYUTQJDKTUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4S/c1-6-30(31(37)35-27-14-19(2)25(33)17-29(27)40-5)41-32-24(18-34)22(16-26(36-32)20-10-8-7-9-11-20)23-15-21(38-3)12-13-28(23)39-4/h7-17,30H,6H2,1-5H3,(H,35,37).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide has a molecular weight of 588.13 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide is sourced from PubChem (CID 23998167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).