2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide

C26H25N3O2S — CID 92733890

IUPAC2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](c3cccs3)C(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C26H25N3O2S/c1-16(2)25(24-9-6-14-32-24)29-26(31)21-15-23(28-22-8-5-4-7-20(21)22)18-10-12-19(13-11-18)27-17(3)30/h4-16,25H,1-3H3,(H,27,30)(H,29,31)/t25-/m0/s1
InChIKeyQQAYNJHOMZAXGA-VWLOTQADSA-N
MW443.57 g/mol
LogP6.05
Rot. Bonds6

About 2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide

2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide (PubChem CID 92733890) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide
PubChem CID92733890
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](c3cccs3)C(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C26H25N3O2S/c1-16(2)25(24-9-6-14-32-24)29-26(31)21-15-23(28-22-8-5-4-7-20(21)22)18-10-12-19(13-11-18)27-17(3)30/h4-16,25H,1-3H3,(H,27,30)(H,29,31)/t25-/m0/s1
InChIKeyQQAYNJHOMZAXGA-VWLOTQADSA-N
XLogP6.05
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide (CID 92733890) is 2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide is CC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](c3cccs3)C(C)C)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide?
The InChIKey is QQAYNJHOMZAXGA-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-16(2)25(24-9-6-14-32-24)29-26(31)21-15-23(28-22-8-5-4-7-20(21)22)18-10-12-19(13-11-18)27-17(3)30/h4-16,25H,1-3H3,(H,27,30)(H,29,31)/t25-/m0/s1.
What are the key properties of 2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide?
2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 92733890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).