5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide

C21H24BrN3O2S — CID 143135405

About 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 143135405) has the molecular formula C21H24BrN3O2S and a molecular weight of 462.41 g/mol. Its IUPAC name is 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 143135405
• Molecular Formula: C21H24BrN3O2S
• Molecular Weight: 462.41 g/mol
• Exact Mass: 461.08
• IUPAC Name: 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CC1=CCC(C)N1c1ccc(NC(=O)C(C)(C)NC(=O)c2ccc(Br)s2)cc1
• InChI: InChI=1S/C21H24BrN3O2S/c1-13-5-6-14(2)25(13)16-9-7-15(8-10-16)23-20(27)21(3,4)24-19(26)17-11-12-18(22)28-17/h5,7-12,14H,6H2,1-4H3,(H,23,27)(H,24,26)
• InChIKey: VUGUNMDIVKNCBV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 143135405) is 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide is CC1=CCC(C)N1c1ccc(NC(=O)C(C)(C)NC(=O)c2ccc(Br)s2)cc1.

What is the InChIKey of 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is VUGUNMDIVKNCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2S/c1-13-5-6-14(2)25(13)16-9-7-15(8-10-16)23-20(27)21(3,4)24-19(26)17-11-12-18(22)28-17/h5,7-12,14H,6H2,1-4H3,(H,23,27)(H,24,26).

What are the key properties of 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 462.41 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 143135405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).