N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide

C26H30N6O3S2 — CID 122180983

About N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide (PubChem CID 122180983) has the molecular formula C26H30N6O3S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide
• PubChem CID: 122180983
• Molecular Formula: C26H30N6O3S2
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.18
• IUPAC Name: N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(-c4cccs4)s3)cn2C)cn1C
• InChI: InChI=1S/C26H30N6O3S2/c1-30(2)11-6-10-27-24(33)19-13-17(15-31(19)3)28-25(34)20-14-18(16-32(20)4)29-26(35)23-9-8-22(37-23)21-7-5-12-36-21/h5,7-9,12-16H,6,10-11H2,1-4H3,(H,27,33)(H,28,34)(H,29,35)
• InChIKey: VRKLDCJKHIPUEP-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 100.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide?

The IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide (CID 122180983) is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide?

The canonical SMILES for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(-c4cccs4)s3)cn2C)cn1C.

What is the InChIKey of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide?

The InChIKey is VRKLDCJKHIPUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S2/c1-30(2)11-6-10-27-24(33)19-13-17(15-31(19)3)28-25(34)20-14-18(16-32(20)4)29-26(35)23-9-8-22(37-23)21-7-5-12-36-21/h5,7-9,12-16H,6,10-11H2,1-4H3,(H,27,33)(H,28,34)(H,29,35).

What are the key properties of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide?

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyrrole-2-carboxamide is sourced from PubChem (CID 122180983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).