2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C26H26N4O3S — CID 163282155

About 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 163282155) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 163282155
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• SMILES: Cc1cnn(-c2ccc(Cn3ccc4scc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1
• InChI: InChI=1S/C26H26N4O3S/c1-16-12-27-30(13-16)20-4-2-17(3-5-20)14-29-7-6-22-23(29)21(15-34-22)24(31)28-19-10-26(11-19)8-18(9-26)25(32)33/h2-7,12-13,15,18-19H,8-11,14H2,1H3,(H,28,31)(H,32,33)
• InChIKey: HQCWEMBGHYCGJM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 163282155) is 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is Cc1cnn(-c2ccc(Cn3ccc4scc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1.

What is the InChIKey of 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is HQCWEMBGHYCGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-16-12-27-30(13-16)20-4-2-17(3-5-20)14-29-7-6-22-23(29)21(15-34-22)24(31)28-19-10-26(11-19)8-18(9-26)25(32)33/h2-7,12-13,15,18-19H,8-11,14H2,1H3,(H,28,31)(H,32,33).

What are the key properties of 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 474.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 163282155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).