[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

C19H21N3O3S — CID 8508531

IUPAC[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCc1cc(C)n(CCCNC(=O)COC(=O)c2cc3ccccc3s2)n1
InChIInChI=1S/C19H21N3O3S/c1-13-10-14(2)22(21-13)9-5-8-20-18(23)12-25-19(24)17-11-15-6-3-4-7-16(15)26-17/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,20,23)
InChIKeyYEEMQPUNNVKJNN-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.08
Rot. Bonds7

About [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 8508531) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID8508531
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCc1cc(C)n(CCCNC(=O)COC(=O)c2cc3ccccc3s2)n1
InChIInChI=1S/C19H21N3O3S/c1-13-10-14(2)22(21-13)9-5-8-20-18(23)12-25-19(24)17-11-15-6-3-4-7-16(15)26-17/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,20,23)
InChIKeyYEEMQPUNNVKJNN-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 8508531) is [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is Cc1cc(C)n(CCCNC(=O)COC(=O)c2cc3ccccc3s2)n1.
What is the InChIKey of [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is YEEMQPUNNVKJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13-10-14(2)22(21-13)9-5-8-20-18(23)12-25-19(24)17-11-15-6-3-4-7-16(15)26-17/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,20,23).
What are the key properties of [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).