N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide

C21H21N5O2S — CID 58441149

IUPACN-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)Cc5ccsc5)cc43)ccc2C1=O
InChIInChI=1S/C21H21N5O2S/c1-24-6-4-15-11-16(2-3-17(15)21(24)28)25-7-8-26-20(25)12-18(23-26)22-19(27)10-14-5-9-29-13-14/h2-3,5,9,11-13H,4,6-8,10H2,1H3,(H,22,23,27)
InChIKeyBOFLGJPEUYXKGQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.91
Rot. Bonds4

About N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide

N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide (PubChem CID 58441149) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide
PubChem CID58441149
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)Cc5ccsc5)cc43)ccc2C1=O
InChIInChI=1S/C21H21N5O2S/c1-24-6-4-15-11-16(2-3-17(15)21(24)28)25-7-8-26-20(25)12-18(23-26)22-19(27)10-14-5-9-29-13-14/h2-3,5,9,11-13H,4,6-8,10H2,1H3,(H,22,23,27)
InChIKeyBOFLGJPEUYXKGQ-UHFFFAOYSA-N
XLogP2.91
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide (CID 58441149) is N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide is CN1CCc2cc(N3CCn4nc(NC(=O)Cc5ccsc5)cc43)ccc2C1=O.
What is the InChIKey of N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide?
The InChIKey is BOFLGJPEUYXKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-24-6-4-15-11-16(2-3-17(15)21(24)28)25-7-8-26-20(25)12-18(23-26)22-19(27)10-14-5-9-29-13-14/h2-3,5,9,11-13H,4,6-8,10H2,1H3,(H,22,23,27).
What are the key properties of N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide?
N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide has a molecular weight of 407.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 58441149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).