[2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C19H21N3O3S — CID 2403583

IUPAC[2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C19H21N3O3S/c1-3-4-10-20-17(23)12-25-19(24)16-11-15-13(2)21-22(18(15)26-16)14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H,20,23)
InChIKeyBPSBWFCKMLDGLC-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.47
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2403583) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2403583
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C19H21N3O3S/c1-3-4-10-20-17(23)12-25-19(24)16-11-15-13(2)21-22(18(15)26-16)14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H,20,23)
InChIKeyBPSBWFCKMLDGLC-UHFFFAOYSA-N
XLogP3.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 2403583) is [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is CCCCNC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is BPSBWFCKMLDGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-4-10-20-17(23)12-25-19(24)16-11-15-13(2)21-22(18(15)26-16)14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H,20,23).
What are the key properties of [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2403583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).