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

C24H23N3O3S — CID 16604245

IUPAC[2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1cccc(N(Cc2ccccc2)C(=O)COC(=O)c2cc3c(C)nn(C)c3s2)c1
InChIInChI=1S/C24H23N3O3S/c1-16-8-7-11-19(12-16)27(14-18-9-5-4-6-10-18)22(28)15-30-24(29)21-13-20-17(2)25-26(3)23(20)31-21/h4-13H,14-15H2,1-3H3
InChIKeyQAXPGXUWUFTASB-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.64
Rot. Bonds6

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

[2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16604245) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is [2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16604245
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name[2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1cccc(N(Cc2ccccc2)C(=O)COC(=O)c2cc3c(C)nn(C)c3s2)c1
InChIInChI=1S/C24H23N3O3S/c1-16-8-7-11-19(12-16)27(14-18-9-5-4-6-10-18)22(28)15-30-24(29)21-13-20-17(2)25-26(3)23(20)31-21/h4-13H,14-15H2,1-3H3
InChIKeyQAXPGXUWUFTASB-UHFFFAOYSA-N
XLogP4.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18169949
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18169936
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16619989
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
ethyl 1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986498
(1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18145271
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527304
[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604264
[2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 30179966
[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2525175
1,3-dimethyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 51309233

Frequently Asked Questions

What is the IUPAC name of [2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 16604245) is [2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is Cc1cccc(N(Cc2ccccc2)C(=O)COC(=O)c2cc3c(C)nn(C)c3s2)c1.
What is the InChIKey of [2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is QAXPGXUWUFTASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-16-8-7-11-19(12-16)27(14-18-9-5-4-6-10-18)22(28)15-30-24(29)21-13-20-17(2)25-26(3)23(20)31-21/h4-13H,14-15H2,1-3H3.
What are the key properties of [2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16604245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).