N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C25H22N2O4S — CID 110563432

IUPACN-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C)c3C)C2=O)cc1
InChIInChI=1S/C25H22N2O4S/c1-15-6-4-8-21(16(15)2)27-24(29)22(18-9-11-19(12-10-18)26-17(3)28)23(25(27)30)32-14-20-7-5-13-31-20/h4-13H,14H2,1-3H3,(H,26,28)
InChIKeyUQPKREJZZQUKGP-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.07
Rot. Bonds6

About N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563432) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563432
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC NameN-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C)c3C)C2=O)cc1
InChIInChI=1S/C25H22N2O4S/c1-15-6-4-8-21(16(15)2)27-24(29)22(18-9-11-19(12-10-18)26-17(3)28)23(25(27)30)32-14-20-7-5-13-31-20/h4-13H,14H2,1-3H3,(H,26,28)
InChIKeyUQPKREJZZQUKGP-UHFFFAOYSA-N
XLogP5.07
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.07
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

1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110550120
N-[4-[4-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563585
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564864
N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563429
1-(2,3-dichlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574841
N-[4-[4-benzylsulfanyl-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562432
N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562838
1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573584
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110545784
1-(2-chlorophenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546054
N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563586

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563432) is N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C)c3C)C2=O)cc1.
What is the InChIKey of N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is UQPKREJZZQUKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-15-6-4-8-21(16(15)2)27-24(29)22(18-9-11-19(12-10-18)26-17(3)28)23(25(27)30)32-14-20-7-5-13-31-20/h4-13H,14H2,1-3H3,(H,26,28).
What are the key properties of N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).