3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C24H21ClN2O2S — CID 110555094

IUPAC3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2cccs2)C(=O)N(c2ccc(Cl)cc2C)C1=O
InChIInChI=1S/C24H21ClN2O2S/c1-3-26(15-17-8-5-4-6-9-17)22-21(20-10-7-13-30-20)23(28)27(24(22)29)19-12-11-18(25)14-16(19)2/h4-14H,3,15H2,1-2H3
InChIKeyCWQZXFXRDZMLQO-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.52
Rot. Bonds6

About 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555094) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555094
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2cccs2)C(=O)N(c2ccc(Cl)cc2C)C1=O
InChIInChI=1S/C24H21ClN2O2S/c1-3-26(15-17-8-5-4-6-9-17)22-21(20-10-7-13-30-20)23(28)27(24(22)29)19-12-11-18(25)14-16(19)2/h4-14H,3,15H2,1-2H3
InChIKeyCWQZXFXRDZMLQO-UHFFFAOYSA-N
XLogP5.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555094) is 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2cccs2)C(=O)N(c2ccc(Cl)cc2C)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is CWQZXFXRDZMLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-3-26(15-17-8-5-4-6-9-17)22-21(20-10-7-13-30-20)23(28)27(24(22)29)19-12-11-18(25)14-16(19)2/h4-14H,3,15H2,1-2H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 436.96 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).