1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea

C39H61N12O6S4+ — CID 155737716

About 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea

1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea (PubChem CID 155737716) has the molecular formula C39H61N12O6S4+ and a molecular weight of 922.26 g/mol. Its IUPAC name is 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea.

Molecular Properties

• Compound Name: 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
• PubChem CID: 155737716
• Molecular Formula: C39H61N12O6S4+
• Molecular Weight: 922.26 g/mol
• Exact Mass: 921.37
• IUPAC Name: 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
• SMILES: CCc1sc(C(C)C)cc1NC(=O)NS(=O)(=O)N(c1cnn(C)c1)[C@H]1CCCN(Cn2cc(N([C@H]3CCCN(C)C3)S(=O)(=O)NC(=O)Nc3cc(C(C)C)sc3C)c[n+]2C)C1
• InChI: InChI=1S/C39H60N12O6S4/c1-10-35-34(18-37(59-35)27(4)5)42-39(53)44-60(54,55)50(31-19-40-46(8)21-31)30-14-12-16-48(23-30)25-49-24-32(22-47(49)9)51(29-13-11-15-45(7)20-29)61(56,57)43-38(52)41-33-17-36(26(2)3)58-28(33)6/h17-19,21-22,24,26-27,29-30H,10-16,20,23,25H2,1-9H3,(H3-,41,42,43,44,52,53)/p+1/t29-,30-/m0/s1
• InChIKey: YUNRYGBIBCQXFP-KYJUHHDHSA-O
• XLogP: 5.25
• TPSA: 190.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.26
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea?

The IUPAC name of 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea (CID 155737716) is 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea.

What is the SMILES notation for 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea?

The canonical SMILES for 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea is CCc1sc(C(C)C)cc1NC(=O)NS(=O)(=O)N(c1cnn(C)c1)[C@H]1CCCN(Cn2cc(N([C@H]3CCCN(C)C3)S(=O)(=O)NC(=O)Nc3cc(C(C)C)sc3C)c[n+]2C)C1.

What is the InChIKey of 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea?

The InChIKey is YUNRYGBIBCQXFP-KYJUHHDHSA-O. The full InChI is InChI=1S/C39H60N12O6S4/c1-10-35-34(18-37(59-35)27(4)5)42-39(53)44-60(54,55)50(31-19-40-46(8)21-31)30-14-12-16-48(23-30)25-49-24-32(22-47(49)9)51(29-13-11-15-45(7)20-29)61(56,57)43-38(52)41-33-17-36(26(2)3)58-28(33)6/h17-19,21-22,24,26-27,29-30H,10-16,20,23,25H2,1-9H3,(H3-,41,42,43,44,52,53)/p+1/t29-,30-/m0/s1.

What are the key properties of 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea?

1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea has a molecular weight of 922.26 g/mol, XLogP of 5.25, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea is sourced from PubChem (CID 155737716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).