2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C30H24N4OS2 — CID 3165662

IUPAC2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c2C#N)cc1
InChIInChI=1S/C30H24N4OS2/c1-19-11-13-20(14-12-19)23-15-26(21-7-3-2-4-8-21)33-29(25(23)17-32)36-18-28(35)34-30-24(16-31)22-9-5-6-10-27(22)37-30/h2-4,7-8,11-15H,5-6,9-10,18H2,1H3,(H,34,35)
InChIKeyXLYLXOOTQMUWKG-UHFFFAOYSA-N
MW520.68 g/mol
LogP7.14
Rot. Bonds6

About 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 3165662) has the molecular formula C30H24N4OS2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID3165662
Molecular FormulaC30H24N4OS2
Molecular Weight520.68 g/mol
Exact Mass520.14
IUPAC Name2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c2C#N)cc1
InChIInChI=1S/C30H24N4OS2/c1-19-11-13-20(14-12-19)23-15-26(21-7-3-2-4-8-21)33-29(25(23)17-32)36-18-28(35)34-30-24(16-31)22-9-5-6-10-27(22)37-30/h2-4,7-8,11-15H,5-6,9-10,18H2,1H3,(H,34,35)
InChIKeyXLYLXOOTQMUWKG-UHFFFAOYSA-N
XLogP7.14
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide with MolForge

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Related Compounds

2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 40591489
2-[[4-(4-chlorophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1005163
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3337956
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 23973444
ethyl 2-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23945389
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3394436
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide
CID 7747944
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 3255202
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126361477
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3133404
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate
CID 3921980

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 3165662) is 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is XLYLXOOTQMUWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4OS2/c1-19-11-13-20(14-12-19)23-15-26(21-7-3-2-4-8-21)33-29(25(23)17-32)36-18-28(35)34-30-24(16-31)22-9-5-6-10-27(22)37-30/h2-4,7-8,11-15H,5-6,9-10,18H2,1H3,(H,34,35).
What are the key properties of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 520.68 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 3165662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).