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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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).