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

C18H19N3O3S — CID 2103378

IUPAC[2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)OCC(=O)N(C)C)cc12
InChIInChI=1S/C18H19N3O3S/c1-12-14-9-15(18(23)24-11-16(22)20(2)3)25-17(14)21(19-12)10-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3
InChIKeyHKSJBMUXAVXTCF-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.70
Rot. Bonds5

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

[2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2103378) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2103378
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)OCC(=O)N(C)C)cc12
InChIInChI=1S/C18H19N3O3S/c1-12-14-9-15(18(23)24-11-16(22)20(2)3)25-17(14)21(19-12)10-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3
InChIKeyHKSJBMUXAVXTCF-UHFFFAOYSA-N
XLogP2.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2103378) is [2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2ccccc2)c2sc(C(=O)OCC(=O)N(C)C)cc12.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is HKSJBMUXAVXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12-14-9-15(18(23)24-11-16(22)20(2)3)25-17(14)21(19-12)10-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2103378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).