3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C20H20F2N2O4S — CID 110555499

IUPAC3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2cccs2)C(=O)N(c2cc(F)ccc2F)C1=O
InChIInChI=1S/C20H20F2N2O4S/c1-27-9-7-23(8-10-28-2)18-17(16-4-3-11-29-16)19(25)24(20(18)26)15-12-13(21)5-6-14(15)22/h3-6,11-12H,7-10H2,1-2H3
InChIKeyXJXYJMYYZNESKG-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.91
Rot. Bonds9

About 3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555499) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555499
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC Name3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2cccs2)C(=O)N(c2cc(F)ccc2F)C1=O
InChIInChI=1S/C20H20F2N2O4S/c1-27-9-7-23(8-10-28-2)18-17(16-4-3-11-29-16)19(25)24(20(18)26)15-12-13(21)5-6-14(15)22/h3-6,11-12H,7-10H2,1-2H3
InChIKeyXJXYJMYYZNESKG-UHFFFAOYSA-N
XLogP2.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.91
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-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554938
3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110555434
3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555461
1-(2,5-difluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555481
3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545247
3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560491
3-[bis(2-methoxyethyl)amino]-1-(3,4-difluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574671
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555094
3-[benzyl(ethyl)amino]-1-(2,5-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545988
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592412
3-[benzyl(ethyl)amino]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555175
1-(2,5-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554271

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555499) is 3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione is COCCN(CCOC)C1=C(c2cccs2)C(=O)N(c2cc(F)ccc2F)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is XJXYJMYYZNESKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c1-27-9-7-23(8-10-28-2)18-17(16-4-3-11-29-16)19(25)24(20(18)26)15-12-13(21)5-6-14(15)22/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 422.45 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).