2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide

C24H16N4O3S — CID 87047483

IUPAC2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide
SMILESN#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cccc2ncccc12
InChIInChI=1S/C24H16N4O3S/c25-12-16-6-8-18(15-7-9-21-22(11-15)31-14-30-21)28-24(16)32-13-23(29)27-20-5-1-4-19-17(20)3-2-10-26-19/h1-11H,13-14H2,(H,27,29)
InChIKeyFDMMBFICDMNJSR-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.63
Rot. Bonds5

About 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide

2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide (PubChem CID 87047483) has the molecular formula C24H16N4O3S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide.

Molecular Properties

Compound Name2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide
PubChem CID87047483
Molecular FormulaC24H16N4O3S
Molecular Weight440.48 g/mol
Exact Mass440.09
IUPAC Name2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide
SMILESN#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cccc2ncccc12
InChIInChI=1S/C24H16N4O3S/c25-12-16-6-8-18(15-7-9-21-22(11-15)31-14-30-21)28-24(16)32-13-23(29)27-20-5-1-4-19-17(20)3-2-10-26-19/h1-11H,13-14H2,(H,27,29)
InChIKeyFDMMBFICDMNJSR-UHFFFAOYSA-N
XLogP4.63
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide?
The IUPAC name of 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide (CID 87047483) is 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide.
What is the SMILES notation for 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide?
The canonical SMILES for 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide is N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cccc2ncccc12.
What is the InChIKey of 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide?
The InChIKey is FDMMBFICDMNJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O3S/c25-12-16-6-8-18(15-7-9-21-22(11-15)31-14-30-21)28-24(16)32-13-23(29)27-20-5-1-4-19-17(20)3-2-10-26-19/h1-11H,13-14H2,(H,27,29).
What are the key properties of 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide?
2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide has a molecular weight of 440.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-N-quinolin-5-ylacetamide is sourced from PubChem (CID 87047483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).