3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione

C19H16ClNO3S — CID 110559547

IUPAC3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H16ClNO3S/c1-24-12-11-21-18(22)16(13-5-3-2-4-6-13)17(19(21)23)25-15-9-7-14(20)8-10-15/h2-10H,11-12H2,1H3
InChIKeyVLQJLRLRKMPWJR-UHFFFAOYSA-N
MW373.86 g/mol
LogP3.86
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110559547) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
PubChem CID110559547
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H16ClNO3S/c1-24-12-11-21-18(22)16(13-5-3-2-4-6-13)17(19(21)23)25-15-9-7-14(20)8-10-15/h2-10H,11-12H2,1H3
InChIKeyVLQJLRLRKMPWJR-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.86
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-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione (CID 110559547) is 3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione is COCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is VLQJLRLRKMPWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-24-12-11-21-18(22)16(13-5-3-2-4-6-13)17(19(21)23)25-15-9-7-14(20)8-10-15/h2-10H,11-12H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 373.86 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).