1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione

C19H16N2O5S — CID 110541447

IUPAC1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Sc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H16N2O5S/c1-26-12-11-20-18(22)16(13-7-9-14(10-8-13)21(24)25)17(19(20)23)27-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyVPVBHXCHCYHDNG-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.11
Rot. Bonds7

About 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110541447) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110541447
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Sc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H16N2O5S/c1-26-12-11-20-18(22)16(13-7-9-14(10-8-13)21(24)25)17(19(20)23)27-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyVPVBHXCHCYHDNG-UHFFFAOYSA-N
XLogP3.11
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110556427
1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541450
1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110540970
3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559547
3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541133
1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110542555
1-(2-methoxyethyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553079
1-[2-(4-methoxyphenoxy)ethyl]-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110559508
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363
3-ethylsulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559548
1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541560
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110549005

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110541447) is 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione is COCCN1C(=O)C(Sc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is VPVBHXCHCYHDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-26-12-11-20-18(22)16(13-7-9-14(10-8-13)21(24)25)17(19(20)23)27-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 384.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110541447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).