3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione

C20H20N2O3S — CID 110553053

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOCCN1C(=O)C(c2cccs2)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C20H20N2O3S/c1-25-11-10-22-19(23)17(16-7-4-12-26-16)18(20(22)24)21-9-8-14-5-2-3-6-15(14)13-21/h2-7,12H,8-11,13H2,1H3
InChIKeyOTNQMQVFHGAHCH-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.53
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553053) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553053
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOCCN1C(=O)C(c2cccs2)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C20H20N2O3S/c1-25-11-10-22-19(23)17(16-7-4-12-26-16)18(20(22)24)21-9-8-14-5-2-3-6-15(14)13-21/h2-7,12H,8-11,13H2,1H3
InChIKeyOTNQMQVFHGAHCH-UHFFFAOYSA-N
XLogP2.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553689
1-(2-methoxyethyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553048
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554996
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552575
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552072
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553170
1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553380
1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553751
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110564248
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554069
1-(2-methoxyethyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553079
3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553444

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553053) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione is COCCN1C(=O)C(c2cccs2)=C(N2CCc3ccccc3C2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is OTNQMQVFHGAHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-25-11-10-22-19(23)17(16-7-4-12-26-16)18(20(22)24)21-9-8-14-5-2-3-6-15(14)13-21/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 368.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).