3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione

C23H27N3O4S — CID 110591230

IUPAC3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2cccs2)C(=O)N(CCCN2CCOCC2)C1=O
InChIInChI=1S/C23H27N3O4S/c1-2-30-18-8-4-3-7-17(18)24-21-20(19-9-5-16-31-19)22(27)26(23(21)28)11-6-10-25-12-14-29-15-13-25/h3-5,7-9,16,24H,2,6,10-15H2,1H3
InChIKeyGYKLXXDAVDRACX-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.06
Rot. Bonds9

About 3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591230) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591230
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2cccs2)C(=O)N(CCCN2CCOCC2)C1=O
InChIInChI=1S/C23H27N3O4S/c1-2-30-18-8-4-3-7-17(18)24-21-20(19-9-5-16-31-19)22(27)26(23(21)28)11-6-10-25-12-14-29-15-13-25/h3-5,7-9,16,24H,2,6,10-15H2,1H3
InChIKeyGYKLXXDAVDRACX-UHFFFAOYSA-N
XLogP3.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591230) is 3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccccc1NC1=C(c2cccs2)C(=O)N(CCCN2CCOCC2)C1=O.
What is the InChIKey of 3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is GYKLXXDAVDRACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-30-18-8-4-3-7-17(18)24-21-20(19-9-5-16-31-19)22(27)26(23(21)28)11-6-10-25-12-14-29-15-13-25/h3-5,7-9,16,24H,2,6,10-15H2,1H3.
What are the key properties of 3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 441.55 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).