2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid

C32H28FN4O3S3+ — CID 153429453

About 2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid

2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid (PubChem CID 153429453) has the molecular formula C32H28FN4O3S3+ and a molecular weight of 631.80 g/mol.

Molecular Properties

• Compound Name: 2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid
• PubChem CID: 153429453
• Molecular Formula: C32H28FN4O3S3+
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.13
• IUPAC Name: —
• SMILES: Cc1cc(C)c(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc([SH+](N)=O)c(F)c3)c2)s1
• InChI: InChI=1S/C32H27FN4O3S3/c1-18-12-19(2)42-28(18)10-8-20-4-3-5-23(13-20)30-24(14-22-9-11-29(43(34)40)25(33)15-22)27(16-21-6-7-21)37(36-30)32-35-26(17-41-32)31(38)39/h3-5,9,11-13,15,17,21H,6-7,14,16H2,1-2H3,(H2,34,40)(H,38,39)/p+1
• InChIKey: YOWQJTWIUJKFDI-UHFFFAOYSA-O
• XLogP: 6.38
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	6.38
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-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid?

The IUPAC name of 2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid (CID 153429453) is not available.

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

The canonical SMILES for 2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid is Cc1cc(C)c(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc([SH+](N)=O)c(F)c3)c2)s1.

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

The InChIKey is YOWQJTWIUJKFDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H27FN4O3S3/c1-18-12-19(2)42-28(18)10-8-20-4-3-5-23(13-20)30-24(14-22-9-11-29(43(34)40)25(33)15-22)27(16-21-6-7-21)37(36-30)32-35-26(17-41-32)31(38)39/h3-5,9,11-13,15,17,21H,6-7,14,16H2,1-2H3,(H2,34,40)(H,38,39)/p+1.

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

2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid has a molecular weight of 631.80 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid is sourced from PubChem (CID 153429453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).