2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

C24H21N3O2S — CID 4074986

IUPAC2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
SMILESCCOc1ccc(Sc2cc(C(=O)NCc3cccnc3)c3ccccc3n2)cc1
InChIInChI=1S/C24H21N3O2S/c1-2-29-18-9-11-19(12-10-18)30-23-14-21(20-7-3-4-8-22(20)27-23)24(28)26-16-17-6-5-13-25-15-17/h3-15H,2,16H2,1H3,(H,26,28)
InChIKeyRLZSTNWRNQOQKX-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.11
Rot. Bonds7

About 2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide (PubChem CID 4074986) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
PubChem CID4074986
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
SMILESCCOc1ccc(Sc2cc(C(=O)NCc3cccnc3)c3ccccc3n2)cc1
InChIInChI=1S/C24H21N3O2S/c1-2-29-18-9-11-19(12-10-18)30-23-14-21(20-7-3-4-8-22(20)27-23)24(28)26-16-17-6-5-13-25-15-17/h3-15H,2,16H2,1H3,(H,26,28)
InChIKeyRLZSTNWRNQOQKX-UHFFFAOYSA-N
XLogP5.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide (CID 4074986) is 2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide is CCOc1ccc(Sc2cc(C(=O)NCc3cccnc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
The InChIKey is RLZSTNWRNQOQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-2-29-18-9-11-19(12-10-18)30-23-14-21(20-7-3-4-8-22(20)27-23)24(28)26-16-17-6-5-13-25-15-17/h3-15H,2,16H2,1H3,(H,26,28).
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide is sourced from PubChem (CID 4074986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).