2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C32H27FN4O4S3 — CID 139465392

About 2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139465392) has the molecular formula C32H27FN4O4S3 and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 139465392
• Molecular Formula: C32H27FN4O4S3
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.12
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc(C)c(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
• InChI: InChI=1S/C32H27FN4O4S3/c1-18-12-19(2)43-28(18)10-8-20-4-3-5-23(13-20)30-24(14-22-9-11-29(25(33)15-22)44(34,40)41)27(16-21-6-7-21)37(36-30)32-35-26(17-42-32)31(38)39/h3-5,9,11-13,15,17,21H,6-7,14,16H2,1-2H3,(H,38,39)(H2,34,40,41)
• InChIKey: OKHHETWNMVDAIU-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139465392) is 2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

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

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

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

The InChIKey is OKHHETWNMVDAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O4S3/c1-18-12-19(2)43-28(18)10-8-20-4-3-5-23(13-20)30-24(14-22-9-11-29(25(33)15-22)44(34,40)41)27(16-21-6-7-21)37(36-30)32-35-26(17-42-32)31(38)39/h3-5,9,11-13,15,17,21H,6-7,14,16H2,1-2H3,(H,38,39)(H2,34,40,41).

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

2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 646.79 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139465392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).