propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate

C25H22N2O4S — CID 110554464

IUPACpropyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(c3cccs3)=C(N(C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H22N2O4S/c1-3-15-31-25(30)17-11-13-19(14-12-17)27-23(28)21(20-10-7-16-32-20)22(24(27)29)26(2)18-8-5-4-6-9-18/h4-14,16H,3,15H2,1-2H3
InChIKeyMHSQTZOIGVQCJD-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.74
Rot. Bonds7

About propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate

propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate (PubChem CID 110554464) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate
PubChem CID110554464
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Namepropyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(c3cccs3)=C(N(C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H22N2O4S/c1-3-15-31-25(30)17-11-13-19(14-12-17)27-23(28)21(20-10-7-16-32-20)22(24(27)29)26(2)18-8-5-4-6-9-18/h4-14,16H,3,15H2,1-2H3
InChIKeyMHSQTZOIGVQCJD-UHFFFAOYSA-N
XLogP4.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate
CID 110545109
1-(3-chlorophenyl)-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554624
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552896
3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554303
3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110555436
propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561020
1-(2,5-dimethoxyphenyl)-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554276
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552260
propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate
CID 110561021
propyl 4-(2,5-dioxo-3-phenyl-4-pyrrolidin-1-ylpyrrol-1-yl)benzoate
CID 110561008
butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 110582850
3-(N-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553114

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate?
The IUPAC name of propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate (CID 110554464) is propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate?
The canonical SMILES for propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(c3cccs3)=C(N(C)c3ccccc3)C2=O)cc1.
What is the InChIKey of propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate?
The InChIKey is MHSQTZOIGVQCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-3-15-31-25(30)17-11-13-19(14-12-17)27-23(28)21(20-10-7-16-32-20)22(24(27)29)26(2)18-8-5-4-6-9-18/h4-14,16H,3,15H2,1-2H3.
What are the key properties of propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate?
propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate has a molecular weight of 446.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate is sourced from PubChem (CID 110554464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).