methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate

C17H12BrNO3S — CID 86595471

IUPACmethyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(Br)c2cc(Sc3ccccc3)ccc2c1O
InChIInChI=1S/C17H12BrNO3S/c1-22-17(21)14-15(20)12-8-7-11(9-13(12)16(18)19-14)23-10-5-3-2-4-6-10/h2-9,20H,1H3
InChIKeySEFMWJAYLHAWOJ-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.64
Rot. Bonds3

About methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate

methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate (PubChem CID 86595471) has the molecular formula C17H12BrNO3S and a molecular weight of 390.26 g/mol. Its IUPAC name is methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate
PubChem CID86595471
Molecular FormulaC17H12BrNO3S
Molecular Weight390.26 g/mol
Exact Mass388.97
IUPAC Namemethyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(Br)c2cc(Sc3ccccc3)ccc2c1O
InChIInChI=1S/C17H12BrNO3S/c1-22-17(21)14-15(20)12-8-7-11(9-13(12)16(18)19-14)23-10-5-3-2-4-6-10/h2-9,20H,1H3
InChIKeySEFMWJAYLHAWOJ-UHFFFAOYSA-N
XLogP4.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide
CID 69068155
1-(2-bromo-4-phenylsulfanylphenyl)ethanone
CID 66885963
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
methyl 5-hydroxy-8-methyl-2-phenyl-1,7-naphthyridine-6-carboxylate
CID 140866878
2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid
CID 86014537
methyl 4-hydroxy-7-methyl-2-phenylfuro[2,3-c]pyridine-5-carboxylate
CID 156693356
methyl 5-hydroxy-8-methyl-2-phenoxy-1,7-naphthyridine-6-carboxylate
CID 137285329
methyl 4-bromo-3-hydroxy-6-methylpyridine-2-carboxylate
CID 142367193
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
CID 66712820
butyl 7-phenylsulfanylisoquinoline-1-carboxylate
CID 174694977

Frequently Asked Questions

What is the IUPAC name of methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate?
The IUPAC name of methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate (CID 86595471) is methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate is COC(=O)c1nc(Br)c2cc(Sc3ccccc3)ccc2c1O.
What is the InChIKey of methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate?
The InChIKey is SEFMWJAYLHAWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3S/c1-22-17(21)14-15(20)12-8-7-11(9-13(12)16(18)19-14)23-10-5-3-2-4-6-10/h2-9,20H,1H3.
What are the key properties of methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate?
methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate has a molecular weight of 390.26 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-bromo-4-hydroxy-7-phenylsulfanylisoquinoline-3-carboxylate is sourced from PubChem (CID 86595471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).