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

C21H19NO4S — CID 110564529

IUPAC3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Sc2ccccc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H19NO4S/c1-4-12-22-20(23)18(14-10-11-16(25-2)17(13-14)26-3)19(21(22)24)27-15-8-6-5-7-9-15/h4-11,13H,1,12H2,2-3H3
InChIKeyMKLOISRMQQDFPI-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.76
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110564529) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110564529
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Sc2ccccc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H19NO4S/c1-4-12-22-20(23)18(14-10-11-16(25-2)17(13-14)26-3)19(21(22)24)27-15-8-6-5-7-9-15/h4-11,13H,1,12H2,2-3H3
InChIKeyMKLOISRMQQDFPI-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.76
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-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564530
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363
3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597110
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564516
3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564861
1-(3,4-dimethoxyphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561495
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597100
3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110597088
3-(3,4-dimethoxyphenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564507
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564527
3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
CID 110560073

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione (CID 110564529) is 3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Sc2ccccc2)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is MKLOISRMQQDFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-4-12-22-20(23)18(14-10-11-16(25-2)17(13-14)26-3)19(21(22)24)27-15-8-6-5-7-9-15/h4-11,13H,1,12H2,2-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 381.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110564529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).