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

C26H22N2O4S — CID 110563586

IUPACN-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCOc1ccccc1N1C(=O)C(SCc2ccccc2)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C26H22N2O4S/c1-17(29)27-20-14-12-19(13-15-20)23-24(33-16-18-8-4-3-5-9-18)26(31)28(25(23)30)21-10-6-7-11-22(21)32-2/h3-15H,16H2,1-2H3,(H,27,29)
InChIKeyZPACRPPIKITKCF-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.87
Rot. Bonds7

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

N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563586) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563586
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC NameN-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCOc1ccccc1N1C(=O)C(SCc2ccccc2)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C26H22N2O4S/c1-17(29)27-20-14-12-19(13-15-20)23-24(33-16-18-8-4-3-5-9-18)26(31)28(25(23)30)21-10-6-7-11-22(21)32-2/h3-15H,16H2,1-2H3,(H,27,29)
InChIKeyZPACRPPIKITKCF-UHFFFAOYSA-N
XLogP4.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.87
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

N-[4-[4-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563585
N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562755
N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563673
N-[4-[1-(2-methoxyphenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563580
3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573679
N-[4-[4-benzylsulfanyl-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562432
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563765
N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563432
3-(4-ethylanilino)-1-(2-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595841
3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573475
N-[4-[1-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563569

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563586) is N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is COc1ccccc1N1C(=O)C(SCc2ccccc2)=C(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is ZPACRPPIKITKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-17(29)27-20-14-12-19(13-15-20)23-24(33-16-18-8-4-3-5-9-18)26(31)28(25(23)30)21-10-6-7-11-22(21)32-2/h3-15H,16H2,1-2H3,(H,27,29).
What are the key properties of N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 4.87, 7 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-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).