2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

C31H28ClN3O2S — CID 3165685

IUPAC2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIInChI=1S/C31H28ClN3O2S/c1-31(2,3)22-12-10-20(11-13-22)24-17-26(21-8-6-5-7-9-21)35-30(25(24)18-33)38-19-29(36)34-27-16-23(32)14-15-28(27)37-4/h5-17H,19H2,1-4H3,(H,34,36)
InChIKeyUPFOBJSMARBXKB-UHFFFAOYSA-N
MW542.10 g/mol
LogP7.98
Rot. Bonds7

About 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 3165685) has the molecular formula C31H28ClN3O2S and a molecular weight of 542.10 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID3165685
Molecular FormulaC31H28ClN3O2S
Molecular Weight542.10 g/mol
Exact Mass541.16
IUPAC Name2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIInChI=1S/C31H28ClN3O2S/c1-31(2,3)22-12-10-20(11-13-22)24-17-26(21-8-6-5-7-9-21)35-30(25(24)18-33)38-19-29(36)34-27-16-23(32)14-15-28(27)37-4/h5-17H,19H2,1-4H3,(H,34,36)
InChIKeyUPFOBJSMARBXKB-UHFFFAOYSA-N
XLogP7.98
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.10
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 46497838
2-[[4-(2-chlorophenyl)-6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3131676
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 3165479
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3122398
methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 3133433
2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide
CID 3165561
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23917269
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23775195
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3123147

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 3165685) is 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)c1C#N.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is UPFOBJSMARBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O2S/c1-31(2,3)22-12-10-20(11-13-22)24-17-26(21-8-6-5-7-9-21)35-30(25(24)18-33)38-19-29(36)34-27-16-23(32)14-15-28(27)37-4/h5-17H,19H2,1-4H3,(H,34,36).
What are the key properties of 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 542.10 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 3165685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).