2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

C32H27F2N4O3S3+ — CID 153429439

About 2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid (PubChem CID 153429439) has the molecular formula C32H27F2N4O3S3+ and a molecular weight of 649.79 g/mol.

Molecular Properties

• Compound Name: 2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
• PubChem CID: 153429439
• Molecular Formula: C32H27F2N4O3S3+
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.12
• IUPAC Name: —
• SMILES: Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc([SH+](N)=O)c(F)c3)ccc2F)s1
• InChI: InChI=1S/C32H26F2N4O3S3/c1-18-2-9-23(43-18)10-7-21-16-22(8-11-25(21)33)30-24(14-20-6-13-29(44(35)41)26(34)15-20)28(12-5-19-3-4-19)38(37-30)32-36-27(17-42-32)31(39)40/h2,6,8-9,11,13,15-17,19H,3-5,12,14H2,1H3,(H2,35,41)(H,39,40)/p+1
• InChIKey: GVXDWDNUGQWOBG-UHFFFAOYSA-O
• XLogP: 6.60
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid?

The IUPAC name of 2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid (CID 153429439) is not available.

What is the SMILES notation for 2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid?

The canonical SMILES for 2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid is Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc([SH+](N)=O)c(F)c3)ccc2F)s1.

What is the InChIKey of 2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid?

The InChIKey is GVXDWDNUGQWOBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H26F2N4O3S3/c1-18-2-9-23(43-18)10-7-21-16-22(8-11-25(21)33)30-24(14-20-6-13-29(44(35)41)26(34)15-20)28(12-5-19-3-4-19)38(37-30)32-36-27(17-42-32)31(39)40/h2,6,8-9,11,13,15-17,19H,3-5,12,14H2,1H3,(H2,35,41)(H,39,40)/p+1.

What are the key properties of 2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid?

2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid has a molecular weight of 649.79 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid is sourced from PubChem (CID 153429439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).