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

C18H15ClN2O2S — CID 138976470

IUPAC3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione
SMILESCN(C)C1=C(Sc2cccc(Cl)c2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H15ClN2O2S/c1-20(2)15-16(24-14-10-6-7-12(19)11-14)18(23)21(17(15)22)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyPKJSPIHAQYDERX-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.78
Rot. Bonds4

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

3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione (PubChem CID 138976470) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione
PubChem CID138976470
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione
SMILESCN(C)C1=C(Sc2cccc(Cl)c2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H15ClN2O2S/c1-20(2)15-16(24-14-10-6-7-12(19)11-14)18(23)21(17(15)22)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyPKJSPIHAQYDERX-UHFFFAOYSA-N
XLogP3.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.78
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-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione (CID 138976470) is 3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione is CN(C)C1=C(Sc2cccc(Cl)c2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione?
The InChIKey is PKJSPIHAQYDERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-20(2)15-16(24-14-10-6-7-12(19)11-14)18(23)21(17(15)22)13-8-4-3-5-9-13/h3-11H,1-2H3.
What are the key properties of 3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione?
3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione has a molecular weight of 358.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-4-(dimethylamino)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 138976470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).