1-[2-[2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C25H19ClFN3O4S2 — CID 85468880

About 1-[2-[2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 85468880) has the molecular formula C25H19ClFN3O4S2 and a molecular weight of 544.03 g/mol. Its IUPAC name is 1-[2-[2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 85468880
• Molecular Formula: C25H19ClFN3O4S2
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.05
• IUPAC Name: 1-[2-[2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(C#Cc2cc3c(F)c(C4(C(=O)O)CC4)sc3s2)cnn1C)c1ccccc1Cl
• InChI: InChI=1S/C25H19ClFN3O4S2/c1-13(16-5-3-4-6-18(16)26)34-24(33)29-21-14(12-28-30(21)2)7-8-15-11-17-19(27)20(36-22(17)35-15)25(9-10-25)23(31)32/h3-6,11-13H,9-10H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: ULJLDAXBCNGTFD-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	6.31
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-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 85468880) is 1-[2-[2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C#Cc2cc3c(F)c(C4(C(=O)O)CC4)sc3s2)cnn1C)c1ccccc1Cl.

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

The InChIKey is ULJLDAXBCNGTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O4S2/c1-13(16-5-3-4-6-18(16)26)34-24(33)29-21-14(12-28-30(21)2)7-8-15-11-17-19(27)20(36-22(17)35-15)25(9-10-25)23(31)32/h3-6,11-13H,9-10H2,1-2H3,(H,29,33)(H,31,32).

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

1-[2-[2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 544.03 g/mol, XLogP of 6.31, 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-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 85468880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).