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

C24H19N3O3S2 — CID 644742

IUPAC2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1
InChIInChI=1S/C24H19N3O3S2/c1-29-17-8-6-16(7-9-17)21-12-19(22-5-3-11-31-22)20(13-25)24(27-21)32-15-23(28)26-14-18-4-2-10-30-18/h2-12H,14-15H2,1H3,(H,26,28)
InChIKeyKCHAKOYZRNLBPU-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.36
Rot. Bonds8

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

2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 644742) has the molecular formula C24H19N3O3S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID644742
Molecular FormulaC24H19N3O3S2
Molecular Weight461.57 g/mol
Exact Mass461.09
IUPAC Name2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1
InChIInChI=1S/C24H19N3O3S2/c1-29-17-8-6-16(7-9-17)21-12-19(22-5-3-11-31-22)20(13-25)24(27-21)32-15-23(28)26-14-18-4-2-10-30-18/h2-12H,14-15H2,1H3,(H,26,28)
InChIKeyKCHAKOYZRNLBPU-UHFFFAOYSA-N
XLogP5.36
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 644742) is 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is KCHAKOYZRNLBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S2/c1-29-17-8-6-16(7-9-17)21-12-19(22-5-3-11-31-22)20(13-25)24(27-21)32-15-23(28)26-14-18-4-2-10-30-18/h2-12H,14-15H2,1H3,(H,26,28).
What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 461.57 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 644742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).