N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide

C26H21N3O2S2 — CID 1004501

IUPACN-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide
SMILESCOc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C26H21N3O2S2/c1-31-20-11-9-19(10-12-20)23-14-21(24-8-5-13-32-24)22(15-27)26(29-23)33-17-25(30)28-16-18-6-3-2-4-7-18/h2-14H,16-17H2,1H3,(H,28,30)
InChIKeyVBQGDNHDZHBCOX-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.77
Rot. Bonds8

About N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide

N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide (PubChem CID 1004501) has the molecular formula C26H21N3O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide
PubChem CID1004501
Molecular FormulaC26H21N3O2S2
Molecular Weight471.61 g/mol
Exact Mass471.11
IUPAC NameN-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide
SMILESCOc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C26H21N3O2S2/c1-31-20-11-9-19(10-12-20)23-14-21(24-8-5-13-32-24)22(15-27)26(29-23)33-17-25(30)28-16-18-6-3-2-4-7-18/h2-14H,16-17H2,1H3,(H,28,30)
InChIKeyVBQGDNHDZHBCOX-UHFFFAOYSA-N
XLogP5.77
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

{[3-Cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
CID 1047171
2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)-N-(4-meo-PH)acetamide
CID 1115820
2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 1086288
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
2-Acetylaminomethyl-4,5-bis(4-methoxyphenyl)thiazole
CID 10044540
N-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylsulfanylacetamide
CID 10050685
N-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-methylsulfanylacetamide
CID 10364476
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
2-[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-ylpyridin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 644742
2-{[3-cyano-6-(3,4-dimethoxyphenyl)pyridin-2-yl]sulfanyl}-N-cyclopropylacetamide
CID 1002458
2-[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-ylpyridin-2-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 1004498
2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1005047

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide (CID 1004501) is N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide is COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is VBQGDNHDZHBCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S2/c1-31-20-11-9-19(10-12-20)23-14-21(24-8-5-13-32-24)22(15-27)26(29-23)33-17-25(30)28-16-18-6-3-2-4-7-18/h2-14H,16-17H2,1H3,(H,28,30).
What are the key properties of N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide?
N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 1004501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).