3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione

C21H18ClNO4S — CID 110564530

IUPAC3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H18ClNO4S/c1-4-11-23-20(24)18(13-5-10-16(26-2)17(12-13)27-3)19(21(23)25)28-15-8-6-14(22)7-9-15/h4-10,12H,1,11H2,2-3H3
InChIKeyVVGCYFJRRTWTHV-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.42
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110564530) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110564530
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H18ClNO4S/c1-4-11-23-20(24)18(13-5-10-16(26-2)17(12-13)27-3)19(21(23)25)28-15-8-6-14(22)7-9-15/h4-10,12H,1,11H2,2-3H3
InChIKeyVVGCYFJRRTWTHV-UHFFFAOYSA-N
XLogP4.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione
CID 110564529
N-[4-[4-(4-chlorophenyl)sulfanyl-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110563058
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597100
3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597110
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110549005
3-(3,4-dimethoxyphenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564507
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564516
1-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571146
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564527
3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110597088
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571960

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione (CID 110564530) is 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is VVGCYFJRRTWTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-4-11-23-20(24)18(13-5-10-16(26-2)17(12-13)27-3)19(21(23)25)28-15-8-6-14(22)7-9-15/h4-10,12H,1,11H2,2-3H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 415.90 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110564530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).