2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

C34H31F2N4O3S3+ — CID 147277124

About 2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid (PubChem CID 147277124) has the molecular formula C34H31F2N4O3S3+ and a molecular weight of 677.84 g/mol.

Molecular Properties

• Compound Name: 2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
• PubChem CID: 147277124
• Molecular Formula: C34H31F2N4O3S3+
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.15
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc([SH+](N)=O)c(F)c3)ccc2F)s1
• InChI: InChI=1S/C34H30F2N4O3S3/c1-34(2,3)30-13-10-23(45-30)9-7-21-17-22(8-11-25(21)35)31-24(14-20-6-12-29(46(37)43)26(36)15-20)28(16-19-4-5-19)40(39-31)33-38-27(18-44-33)32(41)42/h6,8,10-13,15,17-19H,4-5,14,16H2,1-3H3,(H2,37,43)(H,41,42)/p+1
• InChIKey: CROVTNZAFMJNGA-UHFFFAOYSA-O
• XLogP: 7.20
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	7.20
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-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid?

The IUPAC name of 2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid (CID 147277124) is not available.

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

The canonical SMILES for 2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid is CC(C)(C)c1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc([SH+](N)=O)c(F)c3)ccc2F)s1.

What is the InChIKey of 2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid?

The InChIKey is CROVTNZAFMJNGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H30F2N4O3S3/c1-34(2,3)30-13-10-23(45-30)9-7-21-17-22(8-11-25(21)35)31-24(14-20-6-12-29(46(37)43)26(36)15-20)28(16-19-4-5-19)40(39-31)33-38-27(18-44-33)32(41)42/h6,8,10-13,15,17-19H,4-5,14,16H2,1-3H3,(H2,37,43)(H,41,42)/p+1.

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

2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid has a molecular weight of 677.84 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid is sourced from PubChem (CID 147277124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).