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

C33H30FN4O3S3+ — CID 153135402

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

2-(5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid (PubChem CID 153135402) has the molecular formula C33H30FN4O3S3+ and a molecular weight of 645.83 g/mol.

Molecular Properties

• Compound Name: 2-(5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
• PubChem CID: 153135402
• Molecular Formula: C33H30FN4O3S3+
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.15
• IUPAC Name: —
• SMILES: CC(C)c1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc([SH+](N)=O)c(F)c3)c2)s1
• InChI: InChI=1S/C33H29FN4O3S3/c1-19(2)29-12-11-24(43-29)10-8-20-4-3-5-23(14-20)31-25(15-22-9-13-30(44(35)41)26(34)16-22)28(17-21-6-7-21)38(37-31)33-36-27(18-42-33)32(39)40/h3-5,9,11-14,16,18-19,21H,6-7,15,17H2,1-2H3,(H2,35,41)(H,39,40)/p+1
• InChIKey: VXOLTXJJTMJFCC-UHFFFAOYSA-O
• XLogP: 6.89
• 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	645.83
LogP ≤ 5	6.89
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)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid?

The IUPAC name of 2-(5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid (CID 153135402) is not available.

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

The canonical SMILES for 2-(5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid is CC(C)c1ccc(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)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid?

The InChIKey is VXOLTXJJTMJFCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H29FN4O3S3/c1-19(2)29-12-11-24(43-29)10-8-20-4-3-5-23(14-20)31-25(15-22-9-13-30(44(35)41)26(34)16-22)28(17-21-6-7-21)38(37-31)33-36-27(18-42-33)32(39)40/h3-5,9,11-14,16,18-19,21H,6-7,15,17H2,1-2H3,(H2,35,41)(H,39,40)/p+1.

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

2-(5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid has a molecular weight of 645.83 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid is sourced from PubChem (CID 153135402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).