3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione

C18H16N2O3S — CID 6539505

IUPAC3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O
InChIInChI=1S/C18H16N2O3S/c1-23-14-6-4-3-5-13(14)15-16(18(22)20-17(15)21)19-11-7-9-12(24-2)10-8-11/h3-10H,1-2H3,(H2,19,20,21,22)
InChIKeyIDSINMBICXAPEL-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.90
Rot. Bonds5

About 3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione

3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione (PubChem CID 6539505) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione
PubChem CID6539505
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O
InChIInChI=1S/C18H16N2O3S/c1-23-14-6-4-3-5-13(14)15-16(18(22)20-17(15)21)19-11-7-9-12(24-2)10-8-11/h3-10H,1-2H3,(H2,19,20,21,22)
InChIKeyIDSINMBICXAPEL-UHFFFAOYSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrole-2,5-dione, 3-(4-methoxyphenyl)-4-(phenylamino)-
CID 6539456
Slk/stk10-IN-1
CID 6539459
1-Ethyl-3-[(4-methoxyphenyl)amino]-4-phenyl-1H-pyrrole-2,5-dione
CID 24768118
3-[(4-Methoxyphenyl)amino]-1-methyl-4-phenyl-1H-pyrrole-2,5-dione
CID 24768120
3-(2-methoxyphenyl)-4-(phenylamino)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539453
3-(3-methoxyphenyl)-4-{[4-(methylsulfanyl)phenyl]amino}-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539507
3-(4-methoxyphenyl)-4-{[4-(methylsulfanyl)phenyl]amino}-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539510
N-(4-methoxyphenyl)-2-(methylthio)benzamide
CID 961858
3-methoxy-N-(3-methylsulfanylphenyl)benzamide
CID 836483
2-methoxy-N-[3-(methylsulfanyl)phenyl]benzamide
CID 900514
2-(4-methoxyphenyl)-N-[3-(methylsulfanyl)phenyl]acetamide
CID 1234709
N-[4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 1293625

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione (CID 6539505) is 3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione is COc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione?
The InChIKey is IDSINMBICXAPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-14-6-4-3-5-13(14)15-16(18(22)20-17(15)21)19-11-7-9-12(24-2)10-8-11/h3-10H,1-2H3,(H2,19,20,21,22).
What are the key properties of 3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione?
3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione has a molecular weight of 340.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-(4-methylsulfanylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 6539505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).