1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C25H20N2O5S2 — CID 71266955

About 1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266955) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266955
• Molecular Formula: C25H20N2O5S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.08
• IUPAC Name: 1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1C(C)OC(=O)Nc1ocnc1C#Cc1cc2cc(C3(C(=O)O)CC3)sc2s1
• InChI: InChI=1S/C25H20N2O5S2/c1-14-5-3-4-6-18(14)15(2)32-24(30)27-21-19(26-13-31-21)8-7-17-11-16-12-20(34-22(16)33-17)25(9-10-25)23(28)29/h3-6,11-13,15H,9-10H2,1-2H3,(H,27,30)(H,28,29)
• InChIKey: LCTYAJBOAXSAQP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 71266955) is 1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1ocnc1C#Cc1cc2cc(C3(C(=O)O)CC3)sc2s1.

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

The InChIKey is LCTYAJBOAXSAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-14-5-3-4-6-18(14)15(2)32-24(30)27-21-19(26-13-31-21)8-7-17-11-16-12-20(34-22(16)33-17)25(9-10-25)23(28)29/h3-6,11-13,15H,9-10H2,1-2H3,(H,27,30)(H,28,29).

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

1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 492.58 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).