1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione

C20H18N2O4S — CID 110542180

IUPAC1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C20H18N2O4S/c1-4-27-18-17(14-6-9-15(10-7-14)22(25)26)19(23)21(20(18)24)16-8-5-12(2)13(3)11-16/h5-11H,4H2,1-3H3
InChIKeyDWTNXONYYQHOMT-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.25
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542180) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542180
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C20H18N2O4S/c1-4-27-18-17(14-6-9-15(10-7-14)22(25)26)19(23)21(20(18)24)16-8-5-12(2)13(3)11-16/h5-11H,4H2,1-3H3
InChIKeyDWTNXONYYQHOMT-UHFFFAOYSA-N
XLogP4.25
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542789
1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560795
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542125
3-ethylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542640
1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542160
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542015
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110548219
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110549823
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550801
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542559

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542180) is 1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione is CCSC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is DWTNXONYYQHOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-4-27-18-17(14-6-9-15(10-7-14)22(25)26)19(23)21(20(18)24)16-8-5-12(2)13(3)11-16/h5-11H,4H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 382.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).