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

C22H22N2O4S — CID 110562755

IUPACN-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCOCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C22H22N2O4S/c1-15(25)23-18-10-8-17(9-11-18)19-20(29-14-16-6-4-3-5-7-16)22(27)24(21(19)26)12-13-28-2/h3-11H,12-14H2,1-2H3,(H,23,25)
InChIKeyCJYYUCOMQXZFFD-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.30
Rot. Bonds8

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

N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110562755) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110562755
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCOCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C22H22N2O4S/c1-15(25)23-18-10-8-17(9-11-18)19-20(29-14-16-6-4-3-5-7-16)22(27)24(21(19)26)12-13-28-2/h3-11H,12-14H2,1-2H3,(H,23,25)
InChIKeyCJYYUCOMQXZFFD-UHFFFAOYSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.30
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-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563586
N-[4-[4-benzylsulfanyl-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562432
3-ethylsulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559548
N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562885
N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563673
N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
CID 110562641
3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
CID 110572421
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110560148
N-[4-[2,5-dioxo-1-(2-propan-2-yloxyethyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562782
N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563025
3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382
N-[4-[4-(N-ethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562877

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110562755) is N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is COCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is CJYYUCOMQXZFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15(25)23-18-10-8-17(9-11-18)19-20(29-14-16-6-4-3-5-7-16)22(27)24(21(19)26)12-13-28-2/h3-11H,12-14H2,1-2H3,(H,23,25).
What are the key properties of N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.30, 8 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-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).