4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid

C32H24BrNO5S — CID 69155964

IUPAC4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(CSc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C32H24BrNO5S/c1-39-32(38)29-28(22-5-3-2-4-6-22)27-17-24(33)13-16-26(27)30(35)34(29)18-20-7-9-21(10-8-20)19-40-25-14-11-23(12-15-25)31(36)37/h2-17H,18-19H2,1H3,(H,36,37)
InChIKeyYSHVHZATOPONII-UHFFFAOYSA-N
MW614.52 g/mol
LogP7.26
Rot. Bonds8

About 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid

4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid (PubChem CID 69155964) has the molecular formula C32H24BrNO5S and a molecular weight of 614.52 g/mol. Its IUPAC name is 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid
PubChem CID69155964
Molecular FormulaC32H24BrNO5S
Molecular Weight614.52 g/mol
Exact Mass613.06
IUPAC Name4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(CSc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C32H24BrNO5S/c1-39-32(38)29-28(22-5-3-2-4-6-22)27-17-24(33)13-16-26(27)30(35)34(29)18-20-7-9-21(10-8-20)19-40-25-14-11-23(12-15-25)31(36)37/h2-17H,18-19H2,1H3,(H,36,37)
InChIKeyYSHVHZATOPONII-UHFFFAOYSA-N
XLogP7.26
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.52
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid (CID 69155964) is 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid is COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(CSc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid?
The InChIKey is YSHVHZATOPONII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrNO5S/c1-39-32(38)29-28(22-5-3-2-4-6-22)27-17-24(33)13-16-26(27)30(35)34(29)18-20-7-9-21(10-8-20)19-40-25-14-11-23(12-15-25)31(36)37/h2-17H,18-19H2,1H3,(H,36,37).
What are the key properties of 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid?
4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid has a molecular weight of 614.52 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 69155964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).