3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C20H20N2O3S — CID 110578335

IUPAC3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCO)C(=O)N(Cc3cccnc3)C2=O)c(C)c1
InChIInChI=1S/C20H20N2O3S/c1-13-5-6-16(14(2)10-13)17-18(26-9-8-23)20(25)22(19(17)24)12-15-4-3-7-21-11-15/h3-7,10-11,23H,8-9,12H2,1-2H3
InChIKeyBUZGNVLIPMVFBI-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.70
Rot. Bonds6

About 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110578335) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110578335
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCO)C(=O)N(Cc3cccnc3)C2=O)c(C)c1
InChIInChI=1S/C20H20N2O3S/c1-13-5-6-16(14(2)10-13)17-18(26-9-8-23)20(25)22(19(17)24)12-15-4-3-7-21-11-15/h3-7,10-11,23H,8-9,12H2,1-2H3
InChIKeyBUZGNVLIPMVFBI-UHFFFAOYSA-N
XLogP2.70
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578184
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578321
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579225
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110556124
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578306
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121
1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579756
1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110580543
1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110584853
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578268
3-(2,4-dimethylphenyl)-4-ethylsulfanyl-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578265
3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110568023

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110578335) is 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCCO)C(=O)N(Cc3cccnc3)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is BUZGNVLIPMVFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13-5-6-16(14(2)10-13)17-18(26-9-8-23)20(25)22(19(17)24)12-15-4-3-7-21-11-15/h3-7,10-11,23H,8-9,12H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 368.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).