1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione

C22H23NO5S — CID 110557002

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(OC)cc2)C(=O)N(Cc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H23NO5S/c1-5-29-20-19(15-7-9-16(26-2)10-8-15)21(24)23(22(20)25)13-14-6-11-17(27-3)18(12-14)28-4/h6-12H,5,13H2,1-4H3
InChIKeyPNTHBXJJCPPGBE-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.75
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110557002) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110557002
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(OC)cc2)C(=O)N(Cc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H23NO5S/c1-5-29-20-19(15-7-9-16(26-2)10-8-15)21(24)23(22(20)25)13-14-6-11-17(27-3)18(12-14)28-4/h6-12H,5,13H2,1-4H3
InChIKeyPNTHBXJJCPPGBE-UHFFFAOYSA-N
XLogP3.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.75
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-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110563867
3-ethylsulfanyl-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110555883
3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110569221
3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
CID 110583714
1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547802
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110549233
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594942
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592605
1-(3-chlorophenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557640
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571960

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110557002) is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCSC1=C(c2ccc(OC)cc2)C(=O)N(Cc2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is PNTHBXJJCPPGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-5-29-20-19(15-7-9-16(26-2)10-8-15)21(24)23(22(20)25)13-14-6-11-17(27-3)18(12-14)28-4/h6-12H,5,13H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 413.50 g/mol, XLogP of 3.75, 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-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110557002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).