N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide

C22H22N2O4S — CID 110567299

IUPACN-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide
SMILESCOc1ccccc1C1=C(SC(C)C)C(=O)N(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C22H22N2O4S/c1-13(2)29-20-19(17-7-5-6-8-18(17)28-4)21(26)24(22(20)27)16-11-9-15(10-12-16)23-14(3)25/h5-13H,1-4H3,(H,23,25)
InChIKeyQYSVBNOASVMPDR-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.08
Rot. Bonds6

About N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide

N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide (PubChem CID 110567299) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide
PubChem CID110567299
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide
SMILESCOc1ccccc1C1=C(SC(C)C)C(=O)N(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C22H22N2O4S/c1-13(2)29-20-19(17-7-5-6-8-18(17)28-4)21(26)24(22(20)27)16-11-9-15(10-12-16)23-14(3)25/h5-13H,1-4H3,(H,23,25)
InChIKeyQYSVBNOASVMPDR-UHFFFAOYSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.08
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-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563563
N-[4-(2,5-dioxo-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554776
N-[4-[3-(2-methoxyphenyl)-4-morpholin-4-yl-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110567287
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxybenzamide
CID 110352322
1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561498
3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564892
1-[4-(diethylamino)phenyl]-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565310
N-[4-(2,5-dioxo-3-phenyl-4-phenylsulfanylpyrrol-1-yl)phenyl]acetamide
CID 110561337
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110598517
3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564982
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110566565
N-[4-(4,5-dimethoxy-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 764256

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide (CID 110567299) is N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide is COc1ccccc1C1=C(SC(C)C)C(=O)N(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide?
The InChIKey is QYSVBNOASVMPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-13(2)29-20-19(17-7-5-6-8-18(17)28-4)21(26)24(22(20)27)16-11-9-15(10-12-16)23-14(3)25/h5-13H,1-4H3,(H,23,25).
What are the key properties of N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide?
N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 110567299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).