4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride

C21H21Cl2N5O4S — CID 158347423

IUPAC4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5csc(C(=O)O)c5)cc43)ccc2C1=O.Cl.Cl
InChIInChI=1S/C21H19N5O4S.2ClH/c1-24-5-4-12-8-14(2-3-15(12)20(24)28)25-6-7-26-18(25)10-17(23-26)22-19(27)13-9-16(21(29)30)31-11-13;;/h2-3,8-11H,4-7H2,1H3,(H,29,30)(H,22,23,27);2*1H
InChIKeyNHAHTTLJEMUTMI-UHFFFAOYSA-N
MW510.40 g/mol
LogP3.52
Rot. Bonds4

About 4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride

4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride (PubChem CID 158347423) has the molecular formula C21H21Cl2N5O4S and a molecular weight of 510.40 g/mol. Its IUPAC name is 4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride
PubChem CID158347423
Molecular FormulaC21H21Cl2N5O4S
Molecular Weight510.40 g/mol
Exact Mass509.07
IUPAC Name4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5csc(C(=O)O)c5)cc43)ccc2C1=O.Cl.Cl
InChIInChI=1S/C21H19N5O4S.2ClH/c1-24-5-4-12-8-14(2-3-15(12)20(24)28)25-6-7-26-18(25)10-17(23-26)22-19(27)13-9-16(21(29)30)31-11-13;;/h2-3,8-11H,4-7H2,1H3,(H,29,30)(H,22,23,27);2*1H
InChIKeyNHAHTTLJEMUTMI-UHFFFAOYSA-N
XLogP3.52
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride?
The IUPAC name of 4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride (CID 158347423) is 4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride is CN1CCc2cc(N3CCn4nc(NC(=O)c5csc(C(=O)O)c5)cc43)ccc2C1=O.Cl.Cl.
What is the InChIKey of 4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride?
The InChIKey is NHAHTTLJEMUTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S.2ClH/c1-24-5-4-12-8-14(2-3-15(12)20(24)28)25-6-7-26-18(25)10-17(23-26)22-19(27)13-9-16(21(29)30)31-11-13;;/h2-3,8-11H,4-7H2,1H3,(H,29,30)(H,22,23,27);2*1H.
What are the key properties of 4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride?
4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride has a molecular weight of 510.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]thiophene-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 158347423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).