N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide

C31H33N3O4S — CID 71956925

IUPACN-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(C(C)C)cc3)=C(Sc3cccc(NC(=O)CC(C)C)c3)C2=O)cc1
InChIInChI=1S/C31H33N3O4S/c1-19(2)17-27(35)32-23-7-6-8-26(18-23)39-29-28(33-22-11-9-21(10-12-22)20(3)4)30(36)34(31(29)37)24-13-15-25(38-5)16-14-24/h6-16,18-20,33H,17H2,1-5H3,(H,32,35)
InChIKeyTYZXKJADGNKGQX-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.79
Rot. Bonds10

About N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide

N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide (PubChem CID 71956925) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
PubChem CID71956925
Molecular FormulaC31H33N3O4S
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC NameN-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(C(C)C)cc3)=C(Sc3cccc(NC(=O)CC(C)C)c3)C2=O)cc1
InChIInChI=1S/C31H33N3O4S/c1-19(2)17-27(35)32-23-7-6-8-26(18-23)39-29-28(33-22-11-9-21(10-12-22)20(3)4)30(36)34(31(29)37)24-13-15-25(38-5)16-14-24/h6-16,18-20,33H,17H2,1-5H3,(H,32,35)
InChIKeyTYZXKJADGNKGQX-UHFFFAOYSA-N
XLogP6.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275314
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
4-methoxy-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957240
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide
CID 83274564
4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957252
2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275175
N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 71957249
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 83275169
2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277746
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 N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide (CID 71956925) is N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide is COc1ccc(N2C(=O)C(Nc3ccc(C(C)C)cc3)=C(Sc3cccc(NC(=O)CC(C)C)c3)C2=O)cc1.
What is the InChIKey of N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide?
The InChIKey is TYZXKJADGNKGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-19(2)17-27(35)32-23-7-6-8-26(18-23)39-29-28(33-22-11-9-21(10-12-22)20(3)4)30(36)34(31(29)37)24-13-15-25(38-5)16-14-24/h6-16,18-20,33H,17H2,1-5H3,(H,32,35).
What are the key properties of N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide?
N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide has a molecular weight of 543.69 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide is sourced from PubChem (CID 71956925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).