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

C22H22ClNO4S — CID 110566458

IUPAC3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccccc2OC)C1=O
InChIInChI=1S/C22H22ClNO4S/c1-3-28-14-6-13-24-21(25)19(17-7-4-5-8-18(17)27-2)20(22(24)26)29-16-11-9-15(23)10-12-16/h4-5,7-12H,3,6,13-14H2,1-2H3
InChIKeyDAXOWCQVDONMBR-UHFFFAOYSA-N
MW431.94 g/mol
LogP4.65
Rot. Bonds9

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

3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566458) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566458
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccccc2OC)C1=O
InChIInChI=1S/C22H22ClNO4S/c1-3-28-14-6-13-24-21(25)19(17-7-4-5-8-18(17)27-2)20(22(24)26)29-16-11-9-15(23)10-12-16/h4-5,7-12H,3,6,13-14H2,1-2H3
InChIKeyDAXOWCQVDONMBR-UHFFFAOYSA-N
XLogP4.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.65
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

1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110565822
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566462
3-(4-chlorophenyl)sulfanyl-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110565681
1-(3-ethoxypropyl)-3-(2-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110566432
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566436
3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572747
3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559547
3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569929
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567492
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
1-(2,5-dichlorophenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567837

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566458) is 3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccccc2OC)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is DAXOWCQVDONMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-3-28-14-6-13-24-21(25)19(17-7-4-5-8-18(17)27-2)20(22(24)26)29-16-11-9-15(23)10-12-16/h4-5,7-12H,3,6,13-14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 431.94 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).