ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate

C27H24N2O5S — CID 2792571

IUPACethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(Nc3cccc(OC)c3)=C(Sc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H24N2O5S/c1-4-34-27(32)18-10-12-20(13-11-18)29-25(30)23(28-19-6-5-7-21(16-19)33-3)24(26(29)31)35-22-14-8-17(2)9-15-22/h5-16,28H,4H2,1-3H3
InChIKeyZRHICFAUNRSNCX-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.17
Rot. Bonds8

About ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate

ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate (PubChem CID 2792571) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate
PubChem CID2792571
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Nameethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(Nc3cccc(OC)c3)=C(Sc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H24N2O5S/c1-4-34-27(32)18-10-12-20(13-11-18)29-25(30)23(28-19-6-5-7-21(16-19)33-3)24(26(29)31)35-22-14-8-17(2)9-15-22/h5-16,28H,4H2,1-3H3
InChIKeyZRHICFAUNRSNCX-UHFFFAOYSA-N
XLogP5.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274661
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione
CID 1193456
methyl 4-[3-chloro-4-(3-methoxyanilino)-2,5-dioxopyrrol-1-yl]benzoate
CID 1192237
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274656
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83277789
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277817
N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277887
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275314
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276081
N-[3-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274654

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate (CID 2792571) is ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(Nc3cccc(OC)c3)=C(Sc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate?
The InChIKey is ZRHICFAUNRSNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-4-34-27(32)18-10-12-20(13-11-18)29-25(30)23(28-19-6-5-7-21(16-19)33-3)24(26(29)31)35-22-14-8-17(2)9-15-22/h5-16,28H,4H2,1-3H3.
What are the key properties of ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate?
ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate has a molecular weight of 488.57 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate is sourced from PubChem (CID 2792571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).