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

C24H23N3O2S2 — CID 1004504

IUPAC2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide
SMILESCOc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NC3CCCC3)n2)cc1
InChIInChI=1S/C24H23N3O2S2/c1-29-18-10-8-16(9-11-18)21-13-19(22-7-4-12-30-22)20(14-25)24(27-21)31-15-23(28)26-17-5-2-3-6-17/h4,7-13,17H,2-3,5-6,15H2,1H3,(H,26,28)
InChIKeySAZSAFCWQHBNKT-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.51
Rot. Bonds7

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

2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 1004504) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide
PubChem CID1004504
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide
SMILESCOc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NC3CCCC3)n2)cc1
InChIInChI=1S/C24H23N3O2S2/c1-29-18-10-8-16(9-11-18)21-13-19(22-7-4-12-30-22)20(14-25)24(27-21)31-15-23(28)26-17-5-2-3-6-17/h4,7-13,17H,2-3,5-6,15H2,1H3,(H,26,28)
InChIKeySAZSAFCWQHBNKT-UHFFFAOYSA-N
XLogP5.51
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-cyclopentylacetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide (CID 1004504) is 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide is COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NC3CCCC3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is SAZSAFCWQHBNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-29-18-10-8-16(9-11-18)21-13-19(22-7-4-12-30-22)20(14-25)24(27-21)31-15-23(28)26-17-5-2-3-6-17/h4,7-13,17H,2-3,5-6,15H2,1H3,(H,26,28).
What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide?
2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 449.60 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-cyclopentylacetamide is sourced from PubChem (CID 1004504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).