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

C23H24N4O3S — CID 58337856

IUPAC2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3cnc(N4CCCCC4)nc3C)c2C(=O)O)c1
InChIInChI=1S/C23H24N4O3S/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/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyICGYKVRFBXWCLI-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.76
Rot. Bonds5

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

2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid (PubChem CID 58337856) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
PubChem CID58337856
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3cnc(N4CCCCC4)nc3C)c2C(=O)O)c1
InChIInChI=1S/C23H24N4O3S/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/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyICGYKVRFBXWCLI-UHFFFAOYSA-N
XLogP4.76
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid (CID 58337856) is 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-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?
The canonical SMILES for 2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid is Cc1cccc(C(=O)Nc2scc(-c3cnc(N4CCCCC4)nc3C)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?
The InChIKey is ICGYKVRFBXWCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/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/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,26,28)(H,29,30).
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-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid has a molecular weight of 436.54 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 58337856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).