[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C24H23N3O4S — CID 16604186

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1cc2c(C)nn(C)c2s1)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-4-30-19-13-9-8-12-18(19)25-22(28)21(16-10-6-5-7-11-16)31-24(29)20-14-17-15(2)26-27(3)23(17)32-20/h5-14,21H,4H2,1-3H3,(H,25,28)
InChIKeyXBCHBGIMRSTCQS-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.88
Rot. Bonds7

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16604186) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16604186
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1cc2c(C)nn(C)c2s1)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-4-30-19-13-9-8-12-18(19)25-22(28)21(16-10-6-5-7-11-16)31-24(29)20-14-17-15(2)26-27(3)23(17)32-20/h5-14,21H,4H2,1-3H3,(H,25,28)
InChIKeyXBCHBGIMRSTCQS-UHFFFAOYSA-N
XLogP4.88
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-N-(2-propoxyphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 51304612
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768909
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 41136561
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911995
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4856117
N-(2-ethylphenyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51304599
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449610
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 4004793
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2390960
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 16604186) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is CCOc1ccccc1NC(=O)C(OC(=O)c1cc2c(C)nn(C)c2s1)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is XBCHBGIMRSTCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-4-30-19-13-9-8-12-18(19)25-22(28)21(16-10-6-5-7-11-16)31-24(29)20-14-17-15(2)26-27(3)23(17)32-20/h5-14,21H,4H2,1-3H3,(H,25,28).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16604186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).