2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide

C26H24N2O2S — CID 4069977

IUPAC2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide
SMILESCCOc1ccc(Sc2cc(C(=O)NC(C)c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C26H24N2O2S/c1-3-30-20-13-15-21(16-14-20)31-25-17-23(22-11-7-8-12-24(22)28-25)26(29)27-18(2)19-9-5-4-6-10-19/h4-18H,3H2,1-2H3,(H,27,29)
InChIKeyLBTMZGMAXORZRD-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.28
Rot. Bonds7

About 2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide

2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide (PubChem CID 4069977) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide
PubChem CID4069977
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide
SMILESCCOc1ccc(Sc2cc(C(=O)NC(C)c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C26H24N2O2S/c1-3-30-20-13-15-21(16-14-20)31-25-17-23(22-11-7-8-12-24(22)28-25)26(29)27-18(2)19-9-5-4-6-10-19/h4-18H,3H2,1-2H3,(H,27,29)
InChIKeyLBTMZGMAXORZRD-UHFFFAOYSA-N
XLogP6.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide (CID 4069977) is 2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide is CCOc1ccc(Sc2cc(C(=O)NC(C)c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide?
The InChIKey is LBTMZGMAXORZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-3-30-20-13-15-21(16-14-20)31-25-17-23(22-11-7-8-12-24(22)28-25)26(29)27-18(2)19-9-5-4-6-10-19/h4-18H,3H2,1-2H3,(H,27,29).
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide?
2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 4069977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).