1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione

C21H24N2O5S — CID 110555155

IUPAC1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3cccs3)=C(N(C)CCO)C2=O)cc1OCC
InChIInChI=1S/C21H24N2O5S/c1-4-27-15-9-8-14(13-16(15)28-5-2)23-20(25)18(17-7-6-12-29-17)19(21(23)26)22(3)10-11-24/h6-9,12-13,24H,4-5,10-11H2,1-3H3
InChIKeyDYXIXCYSQYOHQW-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.75
Rot. Bonds9

About 1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione

1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555155) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555155
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3cccs3)=C(N(C)CCO)C2=O)cc1OCC
InChIInChI=1S/C21H24N2O5S/c1-4-27-15-9-8-14(13-16(15)28-5-2)23-20(25)18(17-7-6-12-29-17)19(21(23)26)22(3)10-11-24/h6-9,12-13,24H,4-5,10-11H2,1-3H3
InChIKeyDYXIXCYSQYOHQW-UHFFFAOYSA-N
XLogP2.75
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552260
3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551974
1-(2,5-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554271
1-(3-ethoxypropyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553635
3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553563
1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110545509
3-[2-hydroxyethyl(methyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552383
3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554303
3-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552737
1-(3,4-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567740
1-(3-chlorophenyl)-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554624
1-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110547467

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555155) is 1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(c3cccs3)=C(N(C)CCO)C2=O)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is DYXIXCYSQYOHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-4-27-15-9-8-14(13-16(15)28-5-2)23-20(25)18(17-7-6-12-29-17)19(21(23)26)22(3)10-11-24/h6-9,12-13,24H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 416.50 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).