3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C21H21F3N2O4S — CID 110555434

IUPAC3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2cccs2)C(=O)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H21F3N2O4S/c1-29-11-9-25(10-12-30-2)18-17(16-4-3-13-31-16)19(27)26(20(18)28)15-7-5-14(6-8-15)21(22,23)24/h3-8,13H,9-12H2,1-2H3
InChIKeyASNSKBDGRLACFR-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.65
Rot. Bonds9

About 3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110555434) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110555434
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2cccs2)C(=O)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H21F3N2O4S/c1-29-11-9-25(10-12-30-2)18-17(16-4-3-13-31-16)19(27)26(20(18)28)15-7-5-14(6-8-15)21(22,23)24/h3-8,13H,9-12H2,1-2H3
InChIKeyASNSKBDGRLACFR-UHFFFAOYSA-N
XLogP3.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.65
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-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555499
3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110555436
3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554938
3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560491
3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551974
1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
CID 110582828
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552260
3-[bis(2-methoxyethyl)amino]-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110547832
3-[bis(2-methoxyethyl)amino]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577493
3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione
CID 110560916
3-[bis(2-methoxyethyl)amino]-1-(3,4-difluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574671
3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564973

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110555434) is 3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is COCCN(CCOC)C1=C(c2cccs2)C(=O)N(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is ASNSKBDGRLACFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-29-11-9-25(10-12-30-2)18-17(16-4-3-13-31-16)19(27)26(20(18)28)15-7-5-14(6-8-15)21(22,23)24/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 454.47 g/mol, XLogP of 3.65, 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]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110555434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).