1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C25H22N4O3S2 — CID 123561323

About 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 123561323) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 123561323
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(NC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)cnn1C)c1ccccc1
• InChI: InChI=1S/C25H22N4O3S2/c1-15(16-6-4-3-5-7-16)27-24(32)28-22-17(14-26-29(22)2)8-9-18-12-19-20(33-18)13-21(34-19)25(10-11-25)23(30)31/h3-7,12-15H,10-11H2,1-2H3,(H,30,31)(H2,27,28,32)
• InChIKey: CDTSCVPPQQJXDW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 123561323) is 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is CC(NC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)cnn1C)c1ccccc1.

What is the InChIKey of 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is CDTSCVPPQQJXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-15(16-6-4-3-5-7-16)27-24(32)28-22-17(14-26-29(22)2)8-9-18-12-19-20(33-18)13-21(34-19)25(10-11-25)23(30)31/h3-7,12-15H,10-11H2,1-2H3,(H,30,31)(H2,27,28,32).

What are the key properties of 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 490.61 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[1-methyl-5-(1-phenylethylcarbamoylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123561323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).