2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid

C33H30N11O6S3+ — CID 123753433

About 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid

2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 123753433) has the molecular formula C33H30N11O6S3+ and a molecular weight of 772.88 g/mol. Its IUPAC name is 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 123753433
• Molecular Formula: C33H30N11O6S3+
• Molecular Weight: 772.88 g/mol
• Exact Mass: 772.15
• IUPAC Name: 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: Cc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2s[n+](-c3cncc(-c4scc(NC(=O)c5cn(C)cn5)c4C(=O)O)n3)nc2C)c1C(=O)O
• InChI: InChI=1S/C33H29N11O6S3/c1-16-18(9-35-33(37-16)43-7-5-4-6-8-43)27-24(31(47)48)21(13-51-27)40-30(46)26-17(2)41-44(53-26)23-11-34-10-19(38-23)28-25(32(49)50)22(14-52-28)39-29(45)20-12-42(3)15-36-20/h9-15H,4-8H2,1-3H3,(H3-,39,40,45,46,47,48,49,50)/p+1
• InChIKey: AFCSQNKNLJPSHD-UHFFFAOYSA-O
• XLogP: 4.70
• TPSA: 222.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.88
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid (CID 123753433) is 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid is Cc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2s[n+](-c3cncc(-c4scc(NC(=O)c5cn(C)cn5)c4C(=O)O)n3)nc2C)c1C(=O)O.

What is the InChIKey of 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is AFCSQNKNLJPSHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H29N11O6S3/c1-16-18(9-35-33(37-16)43-7-5-4-6-8-43)27-24(31(47)48)21(13-51-27)40-30(46)26-17(2)41-44(53-26)23-11-34-10-19(38-23)28-25(32(49)50)22(14-52-28)39-29(45)20-12-42(3)15-36-20/h9-15H,4-8H2,1-3H3,(H3-,39,40,45,46,47,48,49,50)/p+1.

What are the key properties of 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid?

2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 772.88 g/mol, XLogP of 4.70, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[[4-carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 123753433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).