N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide

C30H23N3O4S — CID 83275014

IUPACN-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC3=C(Nc4ccccc4)C(=O)N(c4ccccc4)C3=O)c2)cc1
InChIInChI=1S/C30H23N3O4S/c1-37-24-17-15-20(16-18-24)28(34)32-22-11-8-14-25(19-22)38-27-26(31-21-9-4-2-5-10-21)29(35)33(30(27)36)23-12-6-3-7-13-23/h2-19,31H,1H3,(H,32,34)
InChIKeyVFIORVAAECKNNR-UHFFFAOYSA-N
MW521.60 g/mol
LogP5.94
Rot. Bonds8

About N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide

N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide (PubChem CID 83275014) has the molecular formula C30H23N3O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
PubChem CID83275014
Molecular FormulaC30H23N3O4S
Molecular Weight521.60 g/mol
Exact Mass521.14
IUPAC NameN-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC3=C(Nc4ccccc4)C(=O)N(c4ccccc4)C3=O)c2)cc1
InChIInChI=1S/C30H23N3O4S/c1-37-24-17-15-20(16-18-24)28(34)32-22-11-8-14-25(19-22)38-27-26(31-21-9-4-2-5-10-21)29(35)33(30(27)36)23-12-6-3-7-13-23/h2-19,31H,1H3,(H,32,34)
InChIKeyVFIORVAAECKNNR-UHFFFAOYSA-N
XLogP5.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275314
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
4-methoxy-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957240
4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957252
N-[3-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274654
N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 71959269
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide
CID 83274564
N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 71957249
N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 71957007
N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
CID 71956925
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274656

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide (CID 83275014) is N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(SC3=C(Nc4ccccc4)C(=O)N(c4ccccc4)C3=O)c2)cc1.
What is the InChIKey of N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is VFIORVAAECKNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O4S/c1-37-24-17-15-20(16-18-24)28(34)32-22-11-8-14-25(19-22)38-27-26(31-21-9-4-2-5-10-21)29(35)33(30(27)36)23-12-6-3-7-13-23/h2-19,31H,1H3,(H,32,34).
What are the key properties of N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide?
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 521.60 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 83275014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).