N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C23H31N3OS2 — CID 3687242

About N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 3687242) has the molecular formula C23H31N3OS2 and a molecular weight of 429.66 g/mol. Its IUPAC name is N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
• PubChem CID: 3687242
• Molecular Formula: C23H31N3OS2
• Molecular Weight: 429.66 g/mol
• Exact Mass: 429.19
• IUPAC Name: N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
• SMILES: CCCCC(CC)CNC(=O)c1cc(-c2csc(C)n2)n(Cc2cccs2)c1C
• InChI: InChI=1S/C23H31N3OS2/c1-5-7-9-18(6-2)13-24-23(27)20-12-22(21-15-29-17(4)25-21)26(16(20)3)14-19-10-8-11-28-19/h8,10-12,15,18H,5-7,9,13-14H2,1-4H3,(H,24,27)
• InChIKey: OTFLOXTWLPLWHL-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.66
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The IUPAC name of N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 3687242) is N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

What is the SMILES notation for N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The canonical SMILES for N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is CCCCC(CC)CNC(=O)c1cc(-c2csc(C)n2)n(Cc2cccs2)c1C.

What is the InChIKey of N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The InChIKey is OTFLOXTWLPLWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS2/c1-5-7-9-18(6-2)13-24-23(27)20-12-22(21-15-29-17(4)25-21)26(16(20)3)14-19-10-8-11-28-19/h8,10-12,15,18H,5-7,9,13-14H2,1-4H3,(H,24,27).

What are the key properties of N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 429.66 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3687242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).