3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione

C25H22N2O3S — CID 110552461

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(c3cccs3)=C(N3CCCc4ccccc43)C2=O)cc1
InChIInChI=1S/C25H22N2O3S/c1-30-19-12-10-17(11-13-19)16-27-24(28)22(21-9-5-15-31-21)23(25(27)29)26-14-4-7-18-6-2-3-8-20(18)26/h2-3,5-6,8-13,15H,4,7,14,16H2,1H3
InChIKeyPNHVHYAOYQZTPE-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.49
Rot. Bonds5

About 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione

3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552461) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552461
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(c3cccs3)=C(N3CCCc4ccccc43)C2=O)cc1
InChIInChI=1S/C25H22N2O3S/c1-30-19-12-10-17(11-13-19)16-27-24(28)22(21-9-5-15-31-21)23(25(27)29)26-14-4-7-18-6-2-3-8-20(18)26/h2-3,5-6,8-13,15H,4,7,14,16H2,1H3
InChIKeyPNHVHYAOYQZTPE-UHFFFAOYSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.49
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-2H-quinolin-1-yl)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552414
1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552521
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110556672
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552447
1-benzyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546487
1-cyclohexyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553150
3-(2,3-dihydroindol-1-yl)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553012
1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555069
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553962
3-(2,3-dihydroindol-1-yl)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556702
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110565674
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557315

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552461) is 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(CN2C(=O)C(c3cccs3)=C(N3CCCc4ccccc43)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is PNHVHYAOYQZTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-30-19-12-10-17(11-13-19)16-27-24(28)22(21-9-5-15-31-21)23(25(27)29)26-14-4-7-18-6-2-3-8-20(18)26/h2-3,5-6,8-13,15H,4,7,14,16H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 430.53 g/mol, XLogP of 4.49, 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-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).