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

C31H25FN4O4S3 — CID 139465347

IUPAC2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIInChI=1S/C31H25FN4O4S3/c1-18-5-10-23(42-18)11-8-19-3-2-4-22(13-19)29-24(14-21-9-12-28(25(32)15-21)43(33,39)40)27(16-20-6-7-20)36(35-29)31-34-26(17-41-31)30(37)38/h2-5,9-10,12-13,15,17,20H,6-7,14,16H2,1H3,(H,37,38)(H2,33,39,40)
InChIKeyLZIKVHXLVMNROK-UHFFFAOYSA-N
MW632.76 g/mol
LogP5.79
Rot. Bonds8

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139465347) has the molecular formula C31H25FN4O4S3 and a molecular weight of 632.76 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID139465347
Molecular FormulaC31H25FN4O4S3
Molecular Weight632.76 g/mol
Exact Mass632.10
IUPAC Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIInChI=1S/C31H25FN4O4S3/c1-18-5-10-23(42-18)11-8-19-3-2-4-22(13-19)29-24(14-21-9-12-28(25(32)15-21)43(33,39)40)27(16-20-6-7-20)36(35-29)31-34-26(17-41-31)30(37)38/h2-5,9-10,12-13,15,17,20H,6-7,14,16H2,1H3,(H,37,38)(H2,33,39,40)
InChIKeyLZIKVHXLVMNROK-UHFFFAOYSA-N
XLogP5.79
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139465347) is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(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)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LZIKVHXLVMNROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O4S3/c1-18-5-10-23(42-18)11-8-19-3-2-4-22(13-19)29-24(14-21-9-12-28(25(32)15-21)43(33,39)40)27(16-20-6-7-20)36(35-29)31-34-26(17-41-31)30(37)38/h2-5,9-10,12-13,15,17,20H,6-7,14,16H2,1H3,(H,37,38)(H2,33,39,40).
What are the key properties of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 632.76 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139465347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).