5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

C31H21Cl2N3O5S — CID 118735639

IUPAC5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CN3CCc4cc(-c5ccc(C(=O)O)o5)ccc4C3=S)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40)
InChIKeyOSYHMYWMHCPKMQ-UHFFFAOYSA-N
MW618.50 g/mol
LogP7.24
Rot. Bonds7

About 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 118735639) has the molecular formula C31H21Cl2N3O5S and a molecular weight of 618.50 g/mol. Its IUPAC name is 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID118735639
Molecular FormulaC31H21Cl2N3O5S
Molecular Weight618.50 g/mol
Exact Mass617.06
IUPAC Name5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CN3CCc4cc(-c5ccc(C(=O)O)o5)ccc4C3=S)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40)
InChIKeyOSYHMYWMHCPKMQ-UHFFFAOYSA-N
XLogP7.24
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.50
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 118735639) is 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(CN3CCc4cc(-c5ccc(C(=O)O)o5)ccc4C3=S)cc2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is OSYHMYWMHCPKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40).
What are the key properties of 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 618.50 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).