1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione

C24H31N3O3S — CID 110553596

IUPAC1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2cccs2)=C(N(CC)CCc2ccncc2)C1=O
InChIInChI=1S/C24H31N3O3S/c1-3-5-16-30-17-7-14-27-23(28)21(20-8-6-18-31-20)22(24(27)29)26(4-2)15-11-19-9-12-25-13-10-19/h6,8-10,12-13,18H,3-5,7,11,14-17H2,1-2H3
InChIKeyPISKTBHZFGZYMC-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.99
Rot. Bonds13

About 1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553596) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553596
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2cccs2)=C(N(CC)CCc2ccncc2)C1=O
InChIInChI=1S/C24H31N3O3S/c1-3-5-16-30-17-7-14-27-23(28)21(20-8-6-18-31-20)22(24(27)29)26(4-2)15-11-19-9-12-25-13-10-19/h6,8-10,12-13,18H,3-5,7,11,14-17H2,1-2H3
InChIKeyPISKTBHZFGZYMC-UHFFFAOYSA-N
XLogP3.99
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552890
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552382
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553600
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576925
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572951
1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591146
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110566173
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569729
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541583
1-(3-ethoxypropyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553635
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-propylpyrrole-2,5-dione
CID 110569612
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552896

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553596) is 1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2cccs2)=C(N(CC)CCc2ccncc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is PISKTBHZFGZYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-5-16-30-17-7-14-27-23(28)21(20-8-6-18-31-20)22(24(27)29)26(4-2)15-11-19-9-12-25-13-10-19/h6,8-10,12-13,18H,3-5,7,11,14-17H2,1-2H3.
What are the key properties of 1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 441.60 g/mol, XLogP of 3.99, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).