1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione

C19H15ClFNO3S — CID 110567109

IUPAC1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccccc2OC)C(=O)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C19H15ClFNO3S/c1-3-26-17-16(12-6-4-5-7-15(12)25-2)18(23)22(19(17)24)11-8-9-14(21)13(20)10-11/h4-10H,3H2,1-2H3
InChIKeyHWXVUAPPOXFWDH-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.53
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110567109) has the molecular formula C19H15ClFNO3S and a molecular weight of 391.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110567109
Molecular FormulaC19H15ClFNO3S
Molecular Weight391.85 g/mol
Exact Mass391.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccccc2OC)C(=O)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C19H15ClFNO3S/c1-3-26-17-16(12-6-4-5-7-15(12)25-2)18(23)22(19(17)24)11-8-9-14(21)13(20)10-11/h4-10H,3H2,1-2H3
InChIKeyHWXVUAPPOXFWDH-UHFFFAOYSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567393
1-[4-(diethylamino)phenyl]-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565310
1-(3-chloro-4-fluorophenyl)-3-(4-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598272
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554524
1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110579440
1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598264
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566858
3-ethylsulfanyl-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110567352
3-benzylsulfanyl-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567547
1-(3-chlorophenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557640
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110570882

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110567109) is 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCSC1=C(c2ccccc2OC)C(=O)N(c2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is HWXVUAPPOXFWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3S/c1-3-26-17-16(12-6-4-5-7-15(12)25-2)18(23)22(19(17)24)11-8-9-14(21)13(20)10-11/h4-10H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 391.85 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110567109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).