5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde

C19H13NO4S — CID 163210764

IUPAC5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c4c(cccc24)C(=O)N(CCO)C3=O)s1
InChIInChI=1S/C19H13NO4S/c21-9-8-20-18(23)14-3-1-2-13-12(16-7-4-11(10-22)25-16)5-6-15(17(13)14)19(20)24/h1-7,10,21H,8-9H2
InChIKeyVYHFLNHPVHZSLW-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.97
Rot. Bonds4

About 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde

5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde (PubChem CID 163210764) has the molecular formula C19H13NO4S and a molecular weight of 351.38 g/mol. Its IUPAC name is 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde
PubChem CID163210764
Molecular FormulaC19H13NO4S
Molecular Weight351.38 g/mol
Exact Mass351.06
IUPAC Name5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c4c(cccc24)C(=O)N(CCO)C3=O)s1
InChIInChI=1S/C19H13NO4S/c21-9-8-20-18(23)14-3-1-2-13-12(16-7-4-11(10-22)25-16)5-6-15(17(13)14)19(20)24/h1-7,10,21H,8-9H2
InChIKeyVYHFLNHPVHZSLW-UHFFFAOYSA-N
XLogP2.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 163733267
4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
CID 102435554
2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione
CID 102435555
18-(2-hydroxyethyl)-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 13107305
5-(2,3-dichlorophenyl)thiophene-2-carbaldehyde
CID 25247619
5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
CID 91927607
6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
CID 2932134
6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 177498171
2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione
CID 169448158
2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
CID 19577362
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde (CID 163210764) is 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc3c4c(cccc24)C(=O)N(CCO)C3=O)s1.
What is the InChIKey of 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde?
The InChIKey is VYHFLNHPVHZSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4S/c21-9-8-20-18(23)14-3-1-2-13-12(16-7-4-11(10-22)25-16)5-6-15(17(13)14)19(20)24/h1-7,10,21H,8-9H2.
What are the key properties of 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde?
5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde has a molecular weight of 351.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 163210764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).