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

C16H18N2O5S — CID 110541450

IUPAC1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOCCN1C(=O)C(SC(C)C)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H18N2O5S/c1-10(2)24-14-13(11-4-6-12(7-5-11)18(21)22)15(19)17(16(14)20)8-9-23-3/h4-7,10H,8-9H2,1-3H3
InChIKeyFMURRLSAEGHITF-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.46
Rot. Bonds7

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

1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110541450) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110541450
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOCCN1C(=O)C(SC(C)C)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H18N2O5S/c1-10(2)24-14-13(11-4-6-12(7-5-11)18(21)22)15(19)17(16(14)20)8-9-23-3/h4-7,10H,8-9H2,1-3H3
InChIKeyFMURRLSAEGHITF-UHFFFAOYSA-N
XLogP2.46
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.46
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-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541447
1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541650
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541136
N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562885
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110542530
1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110542668
2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359550
3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585238
1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110541463
3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541249
N-[4-[2,5-dioxo-1-(2-propan-2-yloxyethyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562782

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110541450) is 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is COCCN1C(=O)C(SC(C)C)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is FMURRLSAEGHITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-10(2)24-14-13(11-4-6-12(7-5-11)18(21)22)15(19)17(16(14)20)8-9-23-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 350.40 g/mol, XLogP of 2.46, 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-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110541450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).