3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione

C26H26N4O2S — CID 110591782

IUPAC3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN1CCN(c2ccc(NC3=C(c4cccs4)C(=O)N(c4ccccc4)C3=O)cc2)CC1
InChIInChI=1S/C26H26N4O2S/c1-2-28-14-16-29(17-15-28)20-12-10-19(11-13-20)27-24-23(22-9-6-18-33-22)25(31)30(26(24)32)21-7-4-3-5-8-21/h3-13,18,27H,2,14-17H2,1H3
InChIKeyFEKJLZXWOKYBCA-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.29
Rot. Bonds6

About 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione

3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591782) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591782
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN1CCN(c2ccc(NC3=C(c4cccs4)C(=O)N(c4ccccc4)C3=O)cc2)CC1
InChIInChI=1S/C26H26N4O2S/c1-2-28-14-16-29(17-15-28)20-12-10-19(11-13-20)27-24-23(22-9-6-18-33-22)25(31)30(26(24)32)21-7-4-3-5-8-21/h3-13,18,27H,2,14-17H2,1H3
InChIKeyFEKJLZXWOKYBCA-UHFFFAOYSA-N
XLogP4.29
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552228
1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591552
3-anilino-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592274
1-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554576
3-(2-ethoxyanilino)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590395
1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592310
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
3-anilino-1-(3,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591370
1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591692
3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591778
3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590796
N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591939

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591782) is 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione is CCN1CCN(c2ccc(NC3=C(c4cccs4)C(=O)N(c4ccccc4)C3=O)cc2)CC1.
What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is FEKJLZXWOKYBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-2-28-14-16-29(17-15-28)20-12-10-19(11-13-20)27-24-23(22-9-6-18-33-22)25(31)30(26(24)32)21-7-4-3-5-8-21/h3-13,18,27H,2,14-17H2,1H3.
What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione?
3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 458.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).