1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea

C18H28N6O3S2 — CID 155389463

About 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea

1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea (PubChem CID 155389463) has the molecular formula C18H28N6O3S2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea.

Molecular Properties

• Compound Name: 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea
• PubChem CID: 155389463
• Molecular Formula: C18H28N6O3S2
• Molecular Weight: 440.60 g/mol
• Exact Mass: 440.17
• IUPAC Name: 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea
• SMILES: Cc1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)[C@H]2CCN(C)C2)c(C(C)C)s1
• InChI: InChI=1S/C18H28N6O3S2/c1-12(2)17-16(8-13(3)28-17)20-18(25)21-29(26,27)24(14-6-7-22(4)10-14)15-9-19-23(5)11-15/h8-9,11-12,14H,6-7,10H2,1-5H3,(H2,20,21,25)/t14-/m0/s1
• InChIKey: NLHQDHBEHHNPBH-AWEZNQCLSA-N
• XLogP: 2.49
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.60
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea?

The IUPAC name of 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea (CID 155389463) is 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea.

What is the SMILES notation for 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea?

The canonical SMILES for 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea is Cc1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)[C@H]2CCN(C)C2)c(C(C)C)s1.

What is the InChIKey of 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea?

The InChIKey is NLHQDHBEHHNPBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N6O3S2/c1-12(2)17-16(8-13(3)28-17)20-18(25)21-29(26,27)24(14-6-7-22(4)10-14)15-9-19-23(5)11-15/h8-9,11-12,14H,6-7,10H2,1-5H3,(H2,20,21,25)/t14-/m0/s1.

What are the key properties of 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea?

1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea has a molecular weight of 440.60 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea is sourced from PubChem (CID 155389463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).