4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid

C21H16FN3O3S — CID 53380412

IUPAC4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4cccc(C)n4n3)c2C(=O)O)c(F)c1
InChIInChI=1S/C21H16FN3O3S/c1-11-6-7-14(16(22)8-11)15-10-29-20(18(15)21(27)28)23-19(26)17-9-13-5-3-4-12(2)25(13)24-17/h3-10H,1-2H3,(H,23,26)(H,27,28)
InChIKeyMNMPGGLKBBVBDW-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.77
Rot. Bonds4

About 4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 53380412) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID53380412
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4cccc(C)n4n3)c2C(=O)O)c(F)c1
InChIInChI=1S/C21H16FN3O3S/c1-11-6-7-14(16(22)8-11)15-10-29-20(18(15)21(27)28)23-19(26)17-9-13-5-3-4-12(2)25(13)24-17/h3-10H,1-2H3,(H,23,26)(H,27,28)
InChIKeyMNMPGGLKBBVBDW-UHFFFAOYSA-N
XLogP4.77
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(1-Benzothiophen-3-yl)-1-(pyridin-2-ylmethyl)pyrazole-3-carbonyl]amino]benzoic acid
CID 178293470
4-(2,5-Dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 46183642
4-(3,5-Dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 46183889
4-(1,3-Benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 51033462
2-(2,3-Difluoro-4-methylphenyl)-4-(4-fluoropyrazolo[1,5-a]pyridine-2-carboxamido)thiophene-3-carboxylic acid
CID 51033466
4-(2,3-Difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380111
2-[(7-Amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 53380116
4-(2-Fluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380315
4-(2,3-Difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380316
4-(2,3-Difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380411
4-(2,3-Difluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380413
2-[(6-Fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 53380414

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 53380412) is 4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cc4cccc(C)n4n3)c2C(=O)O)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is MNMPGGLKBBVBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-11-6-7-14(16(22)8-11)15-10-29-20(18(15)21(27)28)23-19(26)17-9-13-5-3-4-12(2)25(13)24-17/h3-10H,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53380412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).