2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine

C20H26N4O3S — CID 70411716

IUPAC2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine
SMILESCC(C)C1(C)N=C(c2nc(-c3cccs3)ccc2C(=O)O)NC1=O.CC(C)N
InChIInChI=1S/C17H17N3O3S.C3H9N/c1-9(2)17(3)16(23)19-14(20-17)13-10(15(21)22)6-7-11(18-13)12-5-4-8-24-12;1-3(2)4/h4-9H,1-3H3,(H,21,22)(H,19,20,23);3H,4H2,1-2H3
InChIKeyQGDRBBTVZQYJEI-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.15
Rot. Bonds4

About 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine

2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine (PubChem CID 70411716) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine
PubChem CID70411716
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine
SMILESCC(C)C1(C)N=C(c2nc(-c3cccs3)ccc2C(=O)O)NC1=O.CC(C)N
InChIInChI=1S/C17H17N3O3S.C3H9N/c1-9(2)17(3)16(23)19-14(20-17)13-10(15(21)22)6-7-11(18-13)12-5-4-8-24-12;1-3(2)4/h4-9H,1-3H3,(H,21,22)(H,19,20,23);3H,4H2,1-2H3
InChIKeyQGDRBBTVZQYJEI-UHFFFAOYSA-N
XLogP3.15
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine?
The IUPAC name of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine (CID 70411716) is 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine.
What is the SMILES notation for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine?
The canonical SMILES for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine is CC(C)C1(C)N=C(c2nc(-c3cccs3)ccc2C(=O)O)NC1=O.CC(C)N.
What is the InChIKey of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine?
The InChIKey is QGDRBBTVZQYJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S.C3H9N/c1-9(2)17(3)16(23)19-14(20-17)13-10(15(21)22)6-7-11(18-13)12-5-4-8-24-12;1-3(2)4/h4-9H,1-3H3,(H,21,22)(H,19,20,23);3H,4H2,1-2H3.
What are the key properties of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine?
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine has a molecular weight of 402.52 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-6-thiophen-2-ylpyridine-3-carboxylic acid;propan-2-amine is sourced from PubChem (CID 70411716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).