3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

C28H28N2O2S — CID 53325403

IUPAC3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CCS(C)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C28H28N2O2S/c1-3-24(20-12-6-4-7-13-20)30-28(31)26-22-16-10-11-17-25(22)29-27(21-14-8-5-9-15-21)23(26)18-19-33(2)32/h4-17,24H,3,18-19H2,1-2H3,(H,30,31)/t24-,33?/m0/s1
InChIKeyUDAXFGZXXKOVGN-PPVAYSNCSA-N
MW456.61 g/mol
LogP5.70
Rot. Bonds8

About 3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 53325403) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is 3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID53325403
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Name3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CCS(C)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C28H28N2O2S/c1-3-24(20-12-6-4-7-13-20)30-28(31)26-22-16-10-11-17-25(22)29-27(21-14-8-5-9-15-21)23(26)18-19-33(2)32/h4-17,24H,3,18-19H2,1-2H3,(H,30,31)/t24-,33?/m0/s1
InChIKeyUDAXFGZXXKOVGN-PPVAYSNCSA-N
XLogP5.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 53325403) is 3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CCS(C)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is UDAXFGZXXKOVGN-PPVAYSNCSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-3-24(20-12-6-4-7-13-20)30-28(31)26-22-16-10-11-17-25(22)29-27(21-14-8-5-9-15-21)23(26)18-19-33(2)32/h4-17,24H,3,18-19H2,1-2H3,(H,30,31)/t24-,33?/m0/s1.
What are the key properties of 3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 456.61 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfinylethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 53325403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).