methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate

C19H16ClNO6S — CID 69155595

IUPACmethyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(O)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H16ClNO6S/c1-27-19(24)16-17(22)15-9-12(20)5-8-14(15)18(23)21(16)10-11-3-6-13(7-4-11)28(2,25)26/h3-9,22H,10H2,1-2H3
InChIKeyFVCLRYPJCSYJAF-UHFFFAOYSA-N
MW421.86 g/mol
LogP2.60
Rot. Bonds4

About methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate

methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate (PubChem CID 69155595) has the molecular formula C19H16ClNO6S and a molecular weight of 421.86 g/mol. Its IUPAC name is methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
PubChem CID69155595
Molecular FormulaC19H16ClNO6S
Molecular Weight421.86 g/mol
Exact Mass421.04
IUPAC Namemethyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(O)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H16ClNO6S/c1-27-19(24)16-17(22)15-9-12(20)5-8-14(15)18(23)21(16)10-11-3-6-13(7-4-11)28(2,25)26/h3-9,22H,10H2,1-2H3
InChIKeyFVCLRYPJCSYJAF-UHFFFAOYSA-N
XLogP2.60
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate (CID 69155595) is methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate is COC(=O)c1c(O)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate?
The InChIKey is FVCLRYPJCSYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO6S/c1-27-19(24)16-17(22)15-9-12(20)5-8-14(15)18(23)21(16)10-11-3-6-13(7-4-11)28(2,25)26/h3-9,22H,10H2,1-2H3.
What are the key properties of methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate?
methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate has a molecular weight of 421.86 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 69155595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).