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

C24H27N3O3S — CID 110553689

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCc3ccccc3C2)C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C24H27N3O3S/c28-23-21(20-7-3-16-31-20)22(26-11-8-18-5-1-2-6-19(18)17-26)24(29)27(23)10-4-9-25-12-14-30-15-13-25/h1-3,5-7,16H,4,8-15,17H2
InChIKeyJJSCBIWODUUYKK-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.61
Rot. Bonds6

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553689) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553689
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCc3ccccc3C2)C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C24H27N3O3S/c28-23-21(20-7-3-16-31-20)22(26-11-8-18-5-1-2-6-19(18)17-26)24(29)27(23)10-4-9-25-12-14-30-15-13-25/h1-3,5-7,16H,4,8-15,17H2
InChIKeyJJSCBIWODUUYKK-UHFFFAOYSA-N
XLogP2.61
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553053
1-(2-morpholin-4-ylethyl)-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553661
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553705
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552575
3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591230
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553170
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione
CID 110559298
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554996
3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110549525
1-(2-morpholin-4-ylethyl)-3-(4-piperidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591199
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552072
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110544425

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553689) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCc3ccccc3C2)C(=O)N1CCCN1CCOCC1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is JJSCBIWODUUYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c28-23-21(20-7-3-16-31-20)22(26-11-8-18-5-1-2-6-19(18)17-26)24(29)27(23)10-4-9-25-12-14-30-15-13-25/h1-3,5-7,16H,4,8-15,17H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 437.57 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).