2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid

C40H37N7O6S2 — CID 123714153

IUPAC2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3cnc(N4CCCCC4)nc3C)c2C(=O)O)c1.Cc1cccc(C(=O)Nc2scc(-c3cnccn3)c2C(=O)O)c1
InChIInChI=1S/C23H24N4O3S.C17H13N3O3S/c1-14-7-6-8-16(11-14)20(28)26-21-19(22(29)30)18(13-31-21)17-12-24-23(25-15(17)2)27-9-4-3-5-10-27;1-10-3-2-4-11(7-10)15(21)20-16-14(17(22)23)12(9-24-16)13-8-18-5-6-19-13/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,26,28)(H,29,30);2-9H,1H3,(H,20,21)(H,22,23)
InChIKeyAMHSGFXEKFGYIM-UHFFFAOYSA-N
MW775.91 g/mol
LogP8.23
Rot. Bonds9

About 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid

2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid (PubChem CID 123714153) has the molecular formula C40H37N7O6S2 and a molecular weight of 775.91 g/mol. Its IUPAC name is 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
PubChem CID123714153
Molecular FormulaC40H37N7O6S2
Molecular Weight775.91 g/mol
Exact Mass775.22
IUPAC Name2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3cnc(N4CCCCC4)nc3C)c2C(=O)O)c1.Cc1cccc(C(=O)Nc2scc(-c3cnccn3)c2C(=O)O)c1
InChIInChI=1S/C23H24N4O3S.C17H13N3O3S/c1-14-7-6-8-16(11-14)20(28)26-21-19(22(29)30)18(13-31-21)17-12-24-23(25-15(17)2)27-9-4-3-5-10-27;1-10-3-2-4-11(7-10)15(21)20-16-14(17(22)23)12(9-24-16)13-8-18-5-6-19-13/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,26,28)(H,29,30);2-9H,1H3,(H,20,21)(H,22,23)
InChIKeyAMHSGFXEKFGYIM-UHFFFAOYSA-N
XLogP8.23
TPSA187.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.91
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[(3-Fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 46184845
4-(4-Chlorophenyl)-2-[(5-methylpyrazine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 161561792
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
CID 46185620
4-Pyrazin-2-yl-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 46185624
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 46185881
2-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
CID 58191213
2-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 58191276
2-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 58191451
4-[(3-Methylbenzoyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 58191697
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 58337791
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 58337813
2-[(3-Methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 58337856

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid (CID 123714153) is 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid is Cc1cccc(C(=O)Nc2scc(-c3cnc(N4CCCCC4)nc3C)c2C(=O)O)c1.Cc1cccc(C(=O)Nc2scc(-c3cnccn3)c2C(=O)O)c1.
What is the InChIKey of 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid?
The InChIKey is AMHSGFXEKFGYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S.C17H13N3O3S/c1-14-7-6-8-16(11-14)20(28)26-21-19(22(29)30)18(13-31-21)17-12-24-23(25-15(17)2)27-9-4-3-5-10-27;1-10-3-2-4-11(7-10)15(21)20-16-14(17(22)23)12(9-24-16)13-8-18-5-6-19-13/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,26,28)(H,29,30);2-9H,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid?
2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid has a molecular weight of 775.91 g/mol, XLogP of 8.23, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 123714153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).