[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H14BrClFN3O3S — CID 23766783

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3ccc(Br)cc3F)cc12
InChIInChI=1S/C21H14BrClFN3O3S/c1-11-13-9-18(31-20(13)27(26-11)17-5-3-2-4-14(17)23)21(29)30-10-19(28)25-16-7-6-12(22)8-15(16)24/h2-9H,10H2,1H3,(H,25,28)
InChIKeyFQQLWJJNZPVZDB-UHFFFAOYSA-N
MW522.78 g/mol
LogP5.75
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 23766783) has the molecular formula C21H14BrClFN3O3S and a molecular weight of 522.78 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID23766783
Molecular FormulaC21H14BrClFN3O3S
Molecular Weight522.78 g/mol
Exact Mass520.96
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3ccc(Br)cc3F)cc12
InChIInChI=1S/C21H14BrClFN3O3S/c1-11-13-9-18(31-20(13)27(26-11)17-5-3-2-4-14(17)23)21(29)30-10-19(28)25-16-7-6-12(22)8-15(16)24/h2-9H,10H2,1H3,(H,25,28)
InChIKeyFQQLWJJNZPVZDB-UHFFFAOYSA-N
XLogP5.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527344
[2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23820817
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527279
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527324
[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527327
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527320
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23823753
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502981
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527322
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23799765
[2-(2-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530093

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 23766783) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3ccc(Br)cc3F)cc12.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is FQQLWJJNZPVZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClFN3O3S/c1-11-13-9-18(31-20(13)27(26-11)17-5-3-2-4-14(17)23)21(29)30-10-19(28)25-16-7-6-12(22)8-15(16)24/h2-9H,10H2,1H3,(H,25,28).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 522.78 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 23766783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).