1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione

C25H33N3O3S — CID 110591146

IUPAC1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2ccc(N(CC)CC)cc2)=C(c2cccs2)C1=O
InChIInChI=1S/C25H33N3O3S/c1-4-7-16-31-17-9-15-28-24(29)22(21-10-8-18-32-21)23(25(28)30)26-19-11-13-20(14-12-19)27(5-2)6-3/h8,10-14,18,26H,4-7,9,15-17H2,1-3H3
InChIKeySSLZJYHWDBHMOG-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.99
Rot. Bonds13

About 1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591146) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591146
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2ccc(N(CC)CC)cc2)=C(c2cccs2)C1=O
InChIInChI=1S/C25H33N3O3S/c1-4-7-16-31-17-9-15-28-24(29)22(21-10-8-18-32-21)23(25(28)30)26-19-11-13-20(14-12-19)27(5-2)6-3/h8,10-14,18,26H,4-7,9,15-17H2,1-3H3
InChIKeySSLZJYHWDBHMOG-UHFFFAOYSA-N
XLogP4.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.99
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591147
1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590769
3-[4-(diethylamino)anilino]-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590741
3-(4-methoxyanilino)-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590808
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553600
1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553596
3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591181
3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591504
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586533
3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594584
1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590948
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585382

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591146) is 1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione is CCCCOCCCN1C(=O)C(Nc2ccc(N(CC)CC)cc2)=C(c2cccs2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SSLZJYHWDBHMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-4-7-16-31-17-9-15-28-24(29)22(21-10-8-18-32-21)23(25(28)30)26-19-11-13-20(14-12-19)27(5-2)6-3/h8,10-14,18,26H,4-7,9,15-17H2,1-3H3.
What are the key properties of 1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 455.62 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).