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

C21H15ClFN3O3S — CID 23820817

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3cccc(F)c3)cc12
InChIInChI=1S/C21H15ClFN3O3S/c1-12-15-10-18(30-20(15)26(25-12)17-8-3-2-7-16(17)22)21(28)29-11-19(27)24-14-6-4-5-13(23)9-14/h2-10H,11H2,1H3,(H,24,27)
InChIKeyTZDLGQZGWXSPRA-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.98
Rot. Bonds5

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

[2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 23820817) has the molecular formula C21H15ClFN3O3S and a molecular weight of 443.89 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID23820817
Molecular FormulaC21H15ClFN3O3S
Molecular Weight443.89 g/mol
Exact Mass443.05
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3cccc(F)c3)cc12
InChIInChI=1S/C21H15ClFN3O3S/c1-12-15-10-18(30-20(15)26(25-12)17-8-3-2-7-16(17)22)21(28)29-11-19(27)24-14-6-4-5-13(23)9-14/h2-10H,11H2,1H3,(H,24,27)
InChIKeyTZDLGQZGWXSPRA-UHFFFAOYSA-N
XLogP4.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.98
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-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23766783
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527324
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664450
[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527327
[2-(3-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4802611
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527320
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3651771
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23823753
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 25418757
[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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5004205

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 23820817) is [2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3cccc(F)c3)cc12.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is TZDLGQZGWXSPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3S/c1-12-15-10-18(30-20(15)26(25-12)17-8-3-2-7-16(17)22)21(28)29-11-19(27)24-14-6-4-5-13(23)9-14/h2-10H,11H2,1H3,(H,24,27).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 443.89 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 23820817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).