1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C23H25NO5S — CID 110566565

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(SC(C)C)=C(c3ccccc3OC)C2=O)cc1OC
InChIInChI=1S/C23H25NO5S/c1-14(2)30-21-20(16-8-6-7-9-17(16)27-3)22(25)24(23(21)26)13-15-10-11-18(28-4)19(12-15)29-5/h6-12,14H,13H2,1-5H3
InChIKeyDDHXHVZSGQFOCO-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.13
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110566565) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110566565
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(SC(C)C)=C(c3ccccc3OC)C2=O)cc1OC
InChIInChI=1S/C23H25NO5S/c1-14(2)30-21-20(16-8-6-7-9-17(16)27-3)22(25)24(23(21)26)13-15-10-11-18(28-4)19(12-15)29-5/h6-12,14H,13H2,1-5H3
InChIKeyDDHXHVZSGQFOCO-UHFFFAOYSA-N
XLogP4.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566216
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579225
1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583813
3-hydroxy-4-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110581570
3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110566312
3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
CID 110583714
1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557002
1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561498
3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564892
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594942
3-(3-fluoroanilino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597775

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110566565) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is COc1ccc(CN2C(=O)C(SC(C)C)=C(c3ccccc3OC)C2=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is DDHXHVZSGQFOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-14(2)30-21-20(16-8-6-7-9-17(16)27-3)22(25)24(23(21)26)13-15-10-11-18(28-4)19(12-15)29-5/h6-12,14H,13H2,1-5H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 427.52 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110566565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).