3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C23H25NO4S — CID 110566462

IUPAC3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SCc2ccccc2)=C(c2ccccc2OC)C1=O
InChIInChI=1S/C23H25NO4S/c1-3-28-15-9-14-24-22(25)20(18-12-7-8-13-19(18)27-2)21(23(24)26)29-16-17-10-5-4-6-11-17/h4-8,10-13H,3,9,14-16H2,1-2H3
InChIKeySNFDBGHWPGGZIW-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.14
Rot. Bonds10

About 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566462) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566462
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SCc2ccccc2)=C(c2ccccc2OC)C1=O
InChIInChI=1S/C23H25NO4S/c1-3-28-15-9-14-24-22(25)20(18-12-7-8-13-19(18)27-2)21(23(24)26)29-16-17-10-5-4-6-11-17/h4-8,10-13H,3,9,14-16H2,1-2H3
InChIKeySNFDBGHWPGGZIW-UHFFFAOYSA-N
XLogP4.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110560148
3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110565944
3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566458
3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110566312
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575648
3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566216
1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110565822
1-(3-ethoxypropyl)-3-(2-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110566432
3-benzylsulfanyl-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566436
1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560147
1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110566422

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566462) is 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(SCc2ccccc2)=C(c2ccccc2OC)C1=O.
What is the InChIKey of 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is SNFDBGHWPGGZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-3-28-15-9-14-24-22(25)20(18-12-7-8-13-19(18)27-2)21(23(24)26)29-16-17-10-5-4-6-11-17/h4-8,10-13H,3,9,14-16H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 411.52 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).