2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid

C23H26N4O6S — CID 54181508

IUPAC2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)N(C)C(=O)C3=NOCC(=O)O
InChIInChI=1S/C23H26N4O6S/c1-25(2)34(31,32)15-7-5-14(6-8-15)17-11-18-21(24-33-13-20(28)29)23(30)27(4)22(18)19-12-26(3)10-9-16(17)19/h5-8,11H,9-10,12-13H2,1-4H3,(H,28,29)
InChIKeyPCDCGTPQYAANOA-UHFFFAOYSA-N
MW486.55 g/mol
LogP1.37
Rot. Bonds6

About 2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid

2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid (PubChem CID 54181508) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid
PubChem CID54181508
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Name2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)N(C)C(=O)C3=NOCC(=O)O
InChIInChI=1S/C23H26N4O6S/c1-25(2)34(31,32)15-7-5-14(6-8-15)17-11-18-21(24-33-13-20(28)29)23(30)27(4)22(18)19-12-26(3)10-9-16(17)19/h5-8,11H,9-10,12-13H2,1-4H3,(H,28,29)
InChIKeyPCDCGTPQYAANOA-UHFFFAOYSA-N
XLogP1.37
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid (CID 54181508) is 2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid is CN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)N(C)C(=O)C3=NOCC(=O)O.
What is the InChIKey of 2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid?
The InChIKey is PCDCGTPQYAANOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-25(2)34(31,32)15-7-5-14(6-8-15)17-11-18-21(24-33-13-20(28)29)23(30)27(4)22(18)19-12-26(3)10-9-16(17)19/h5-8,11H,9-10,12-13H2,1-4H3,(H,28,29).
What are the key properties of 2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid?
2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid has a molecular weight of 486.55 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(dimethylsulfamoyl)phenyl]-1,8-dimethyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 54181508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).