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

C26H19N3O3S — CID 110563673

IUPACN-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H19N3O3S/c1-17(30)28-21-11-9-20(10-12-21)23-24(33-16-19-5-3-2-4-6-19)26(32)29(25(23)31)22-13-7-18(15-27)8-14-22/h2-14H,16H2,1H3,(H,28,30)
InChIKeyIXJJAPTXQSFBJQ-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.73
Rot. Bonds6

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

N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563673) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563673
Molecular FormulaC26H19N3O3S
Molecular Weight453.52 g/mol
Exact Mass453.11
IUPAC NameN-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H19N3O3S/c1-17(30)28-21-11-9-20(10-12-21)23-24(33-16-19-5-3-2-4-6-19)26(32)29(25(23)31)22-13-7-18(15-27)8-14-22/h2-14H,16H2,1H3,(H,28,30)
InChIKeyIXJJAPTXQSFBJQ-UHFFFAOYSA-N
XLogP4.73
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.73
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

4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548005
N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563586
N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562755
N-[4-(2,5-dioxo-3-phenyl-4-phenylsulfanylpyrrol-1-yl)phenyl]acetamide
CID 110561337
N-[4-[3-ethylsulfanyl-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545389
N-[4-[4-benzylsulfanyl-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562432
N-[4-[3-(4-chlorophenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]phenyl]acetamide
CID 110570969
3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545302
3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562072
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110570418
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563673) is N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is IXJJAPTXQSFBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S/c1-17(30)28-21-11-9-20(10-12-21)23-24(33-16-19-5-3-2-4-6-19)26(32)29(25(23)31)22-13-7-18(15-27)8-14-22/h2-14H,16H2,1H3,(H,28,30).
What are the key properties of N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 453.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).