N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide

C21H17ClN2O3S — CID 110563058

IUPACN-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
SMILESC=CCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C21H17ClN2O3S/c1-3-12-24-20(26)18(14-4-8-16(9-5-14)23-13(2)25)19(21(24)27)28-17-10-6-15(22)7-11-17/h3-11H,1,12H2,2H3,(H,23,25)
InChIKeyGSQWLKWEGAMJBZ-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.36
Rot. Bonds6

About N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide

N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide (PubChem CID 110563058) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
PubChem CID110563058
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC NameN-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
SMILESC=CCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C21H17ClN2O3S/c1-3-12-24-20(26)18(14-4-8-16(9-5-14)23-13(2)25)19(21(24)27)28-17-10-6-15(22)7-11-17/h3-11H,1,12H2,2H3,(H,23,25)
InChIKeyGSQWLKWEGAMJBZ-UHFFFAOYSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564530
N-[4-[3-(4-chlorophenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]phenyl]acetamide
CID 110570969
N-[4-[4-(4-ethylpiperazin-1-yl)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110563035
N-[4-[4-chloro-1-[2-(4-chlorophenyl)ethyl]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110583537
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110559442
N-[4-(2,5-dioxo-3-phenyl-4-phenylsulfanylpyrrol-1-yl)phenyl]acetamide
CID 110561337
N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110596555
N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
CID 110562641
3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione
CID 110564529
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544215
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide (CID 110563058) is N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide is C=CCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide?
The InChIKey is GSQWLKWEGAMJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-3-12-24-20(26)18(14-4-8-16(9-5-14)23-13(2)25)19(21(24)27)28-17-10-6-15(22)7-11-17/h3-11H,1,12H2,2H3,(H,23,25).
What are the key properties of N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide has a molecular weight of 412.90 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).