4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one

C26H21BrN4O4S — CID 2542551

IUPAC4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(C=Nc3ccnn3Cc3ccc(Br)s3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C26H21BrN4O4S/c1-34-21-9-7-16(13-22(21)35-2)31-25(32)19-6-4-3-5-18(19)20(26(31)33)14-28-24-11-12-29-30(24)15-17-8-10-23(27)36-17/h3-14,33H,15H2,1-2H3
InChIKeyKOEIDZDIAVZJQE-UHFFFAOYSA-N
MW565.45 g/mol
LogP5.53
Rot. Bonds7

About 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one

4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one (PubChem CID 2542551) has the molecular formula C26H21BrN4O4S and a molecular weight of 565.45 g/mol. Its IUPAC name is 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
PubChem CID2542551
Molecular FormulaC26H21BrN4O4S
Molecular Weight565.45 g/mol
Exact Mass564.05
IUPAC Name4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(C=Nc3ccnn3Cc3ccc(Br)s3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C26H21BrN4O4S/c1-34-21-9-7-16(13-22(21)35-2)31-25(32)19-6-4-3-5-18(19)20(26(31)33)14-28-24-11-12-29-30(24)15-17-8-10-23(27)36-17/h3-14,33H,15H2,1-2H3
InChIKeyKOEIDZDIAVZJQE-UHFFFAOYSA-N
XLogP5.53
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one (CID 2542551) is 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one is COc1ccc(-n2c(O)c(C=Nc3ccnn3Cc3ccc(Br)s3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The InChIKey is KOEIDZDIAVZJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O4S/c1-34-21-9-7-16(13-22(21)35-2)31-25(32)19-6-4-3-5-18(19)20(26(31)33)14-28-24-11-12-29-30(24)15-17-8-10-23(27)36-17/h3-14,33H,15H2,1-2H3.
What are the key properties of 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 565.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 2542551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).