2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C25H18BrNO3S — CID 139972583

IUPAC2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2csc3ccccc23)C1c1ccc(Br)cc1
InChIInChI=1S/C25H18BrNO3S/c26-17-11-9-15(10-12-17)23-22(25(29)30)19-6-1-2-7-20(19)24(28)27(23)13-16-14-31-21-8-4-3-5-18(16)21/h1-12,14,22-23H,13H2,(H,29,30)
InChIKeyMLLZCENVUDKVOM-UHFFFAOYSA-N
MW492.39 g/mol
LogP6.23
Rot. Bonds4

About 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139972583) has the molecular formula C25H18BrNO3S and a molecular weight of 492.39 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139972583
Molecular FormulaC25H18BrNO3S
Molecular Weight492.39 g/mol
Exact Mass491.02
IUPAC Name2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2csc3ccccc23)C1c1ccc(Br)cc1
InChIInChI=1S/C25H18BrNO3S/c26-17-11-9-15(10-12-17)23-22(25(29)30)19-6-1-2-7-20(19)24(28)27(23)13-16-14-31-21-8-4-3-5-18(16)21/h1-12,14,22-23H,13H2,(H,29,30)
InChIKeyMLLZCENVUDKVOM-UHFFFAOYSA-N
XLogP6.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972578
3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972541
3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972504
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51087745
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478646
2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579660
(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7023237
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813116

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139972583) is 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(Cc2csc3ccccc23)C1c1ccc(Br)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is MLLZCENVUDKVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNO3S/c26-17-11-9-15(10-12-17)23-22(25(29)30)19-6-1-2-7-20(19)24(28)27(23)13-16-14-31-21-8-4-3-5-18(16)21/h1-12,14,22-23H,13H2,(H,29,30).
What are the key properties of 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 492.39 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139972583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).