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

C25H20FN3O4S2 — CID 85468817

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

1-[4-fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 85468817) has the molecular formula C25H20FN3O4S2 and a molecular weight of 509.58 g/mol. Its IUPAC name is 1-[4-fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 85468817
• Molecular Formula: C25H20FN3O4S2
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.09
• IUPAC Name: 1-[4-fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[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)c1ccccc1
• InChI: InChI=1S/C25H20FN3O4S2/c1-14(15-6-4-3-5-7-15)33-24(32)28-21-16(13-27-29(21)2)8-9-17-12-18-19(26)20(35-22(18)34-17)25(10-11-25)23(30)31/h3-7,12-14H,10-11H2,1-2H3,(H,28,32)(H,30,31)
• InChIKey: BIQIKQHQRFIKJY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	5.66
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-[4-fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 85468817) is 1-[4-fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[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)c1ccccc1.

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

The InChIKey is BIQIKQHQRFIKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S2/c1-14(15-6-4-3-5-7-15)33-24(32)28-21-16(13-27-29(21)2)8-9-17-12-18-19(26)20(35-22(18)34-17)25(10-11-25)23(30)31/h3-7,12-14H,10-11H2,1-2H3,(H,28,32)(H,30,31).

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

1-[4-fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 509.58 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 85468817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).