1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione

C24H18N2O5S — CID 110540970

IUPAC1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Sc3ccccc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C24H18N2O5S/c1-31-19-13-7-16(8-14-19)15-25-23(27)21(17-9-11-18(12-10-17)26(29)30)22(24(25)28)32-20-5-3-2-4-6-20/h2-14H,15H2,1H3
InChIKeyCGQNMFYQDGAONX-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.68
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110540970) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110540970
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Sc3ccccc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C24H18N2O5S/c1-31-19-13-7-16(8-14-19)15-25-23(27)21(17-9-11-18(12-10-17)26(29)30)22(24(25)28)32-20-5-3-2-4-6-20/h2-14H,15H2,1H3
InChIKeyCGQNMFYQDGAONX-UHFFFAOYSA-N
XLogP4.68
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.68
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
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571960
3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541133
1-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110556427
3-ethylsulfanyl-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110555883
1-[2-(4-methoxyphenoxy)ethyl]-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110559508
2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 3916497
1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110542555
3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110556156
1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541650
1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557451
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110540970) is 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione is COc1ccc(CN2C(=O)C(Sc3ccccc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is CGQNMFYQDGAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-31-19-13-7-16(8-14-19)15-25-23(27)21(17-9-11-18(12-10-17)26(29)30)22(24(25)28)32-20-5-3-2-4-6-20/h2-14H,15H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 446.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110540970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).