[2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C23H21N3O3S — CID 2108980

IUPAC[2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C23H21N3O3S/c1-15-8-6-7-11-19(15)24-21(27)14-29-23(28)20-12-18-16(2)25-26(22(18)30-20)13-17-9-4-3-5-10-17/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyNGROKSMTRVCXRW-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.56
Rot. Bonds6

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

[2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2108980) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2108980
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C23H21N3O3S/c1-15-8-6-7-11-19(15)24-21(27)14-29-23(28)20-12-18-16(2)25-26(22(18)30-20)13-17-9-4-3-5-10-17/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyNGROKSMTRVCXRW-UHFFFAOYSA-N
XLogP4.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide
CID 38676792
[2-(methylcarbamoylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484187
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
1-benzyl-N-(2-methoxyphenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 2430094
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979
[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962993
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803717
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 42979221
(3,3-dimethyl-2-oxobutyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484238
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 40765052
1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 2458708

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2108980) is [2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1ccccc1NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is NGROKSMTRVCXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-15-8-6-7-11-19(15)24-21(27)14-29-23(28)20-12-18-16(2)25-26(22(18)30-20)13-17-9-4-3-5-10-17/h3-12H,13-14H2,1-2H3,(H,24,27).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2108980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).