N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C20H16F2N2O3S — CID 110563765

IUPACN-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCSC1=C(c2ccc(NC(C)=O)cc2)C(=O)N(c2cc(F)ccc2F)C1=O
InChIInChI=1S/C20H16F2N2O3S/c1-3-28-18-17(12-4-7-14(8-5-12)23-11(2)25)19(26)24(20(18)27)16-10-13(21)6-9-15(16)22/h4-10H,3H2,1-2H3,(H,23,25)
InChIKeyVRSUCQYGLSUKSQ-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.96
Rot. Bonds5

About N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563765) has the molecular formula C20H16F2N2O3S and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563765
Molecular FormulaC20H16F2N2O3S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC NameN-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCSC1=C(c2ccc(NC(C)=O)cc2)C(=O)N(c2cc(F)ccc2F)C1=O
InChIInChI=1S/C20H16F2N2O3S/c1-3-28-18-17(12-4-7-14(8-5-12)23-11(2)25)19(26)24(20(18)27)16-10-13(21)6-9-15(16)22/h4-10H,3H2,1-2H3,(H,23,25)
InChIKeyVRSUCQYGLSUKSQ-UHFFFAOYSA-N
XLogP3.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-ethylsulfanyl-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545389
1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577792
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110571426
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110546005
N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
CID 110562641
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544849
N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562992
3-ethylsulfanyl-1-(2-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573553
1-(2,5-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577795
N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563586
3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550908
1-(2,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545361

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563765) is N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCSC1=C(c2ccc(NC(C)=O)cc2)C(=O)N(c2cc(F)ccc2F)C1=O.
What is the InChIKey of N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is VRSUCQYGLSUKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S/c1-3-28-18-17(12-4-7-14(8-5-12)23-11(2)25)19(26)24(20(18)27)16-10-13(21)6-9-15(16)22/h4-10H,3H2,1-2H3,(H,23,25).
What are the key properties of N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 402.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).