3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione

C19H23NO3S — CID 110551565

IUPAC3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(SCC)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C19H23NO3S/c1-5-11-20-18(21)16(17(19(20)22)24-6-2)14-7-9-15(10-8-14)23-12-13(3)4/h5,7-10,13H,1,6,11-12H2,2-4H3
InChIKeyPVVJHGCZBAEGQH-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.74
Rot. Bonds8

About 3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione

3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110551565) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110551565
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(SCC)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C19H23NO3S/c1-5-11-20-18(21)16(17(19(20)22)24-6-2)14-7-9-15(10-8-14)23-12-13(3)4/h5,7-10,13H,1,6,11-12H2,2-4H3
InChIKeyPVVJHGCZBAEGQH-UHFFFAOYSA-N
XLogP3.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
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-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110582528
3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551439
3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
CID 110560073
3-(N-methylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551560
3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110590180
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551554
1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575225
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551265
1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551306
3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582399
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588014
1-[(4-methylphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551006

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione (CID 110551565) is 3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(SCC)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is PVVJHGCZBAEGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-5-11-20-18(21)16(17(19(20)22)24-6-2)14-7-9-15(10-8-14)23-12-13(3)4/h5,7-10,13H,1,6,11-12H2,2-4H3.
What are the key properties of 3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 345.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110551565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).