1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione

C18H13F3N2O3S — CID 110591110

IUPAC1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2cccs2)C1=O
InChIInChI=1S/C18H13F3N2O3S/c1-2-8-23-16(24)14(13-7-4-9-27-13)15(17(23)25)22-11-5-3-6-12(10-11)26-18(19,20)21/h2-7,9-10,22H,1,8H2
InChIKeyUNPDUNLFNHWADH-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.02
Rot. Bonds6

About 1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione

1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione (PubChem CID 110591110) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
PubChem CID110591110
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2cccs2)C1=O
InChIInChI=1S/C18H13F3N2O3S/c1-2-8-23-16(24)14(13-7-4-9-27-13)15(17(23)25)22-11-5-3-6-12(10-11)26-18(19,20)21/h2-7,9-10,22H,1,8H2
InChIKeyUNPDUNLFNHWADH-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110591128
3-(3,5-dimethoxyanilino)-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591112
1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110590733
3-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590735
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591258
3-(3-fluoroanilino)-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590471
1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590948
3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590514
3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110599477
1-methyl-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110590864
1-(2-morpholin-4-ylethyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591193
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110586349

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione (CID 110591110) is 1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione is C=CCN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2cccs2)C1=O.
What is the InChIKey of 1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The InChIKey is UNPDUNLFNHWADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-2-8-23-16(24)14(13-7-4-9-27-13)15(17(23)25)22-11-5-3-6-12(10-11)26-18(19,20)21/h2-7,9-10,22H,1,8H2.
What are the key properties of 1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione has a molecular weight of 394.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110591110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).