ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione

C22H26N2O3S — CID 144854344

IUPACethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione
SMILESC=CC1=C(/C=C\C)C(=O)N(CCSc2ccc3c(c2)CN(C)C3=O)C1=O.CC
InChIInChI=1S/C20H20N2O3S.C2H6/c1-4-6-17-15(5-2)19(24)22(20(17)25)9-10-26-14-7-8-16-13(11-14)12-21(3)18(16)23;1-2/h4-8,11H,2,9-10,12H2,1,3H3;1-2H3/b6-4-;
InChIKeyJSVWETXXHSRBFK-YHSAGPEESA-N
MW398.53 g/mol
LogP3.82
Rot. Bonds6

About ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione

ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione (PubChem CID 144854344) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione
PubChem CID144854344
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Nameethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione
SMILESC=CC1=C(/C=C\C)C(=O)N(CCSc2ccc3c(c2)CN(C)C3=O)C1=O.CC
InChIInChI=1S/C20H20N2O3S.C2H6/c1-4-6-17-15(5-2)19(24)22(20(17)25)9-10-26-14-7-8-16-13(11-14)12-21(3)18(16)23;1-2/h4-8,11H,2,9-10,12H2,1,3H3;1-2H3/b6-4-;
InChIKeyJSVWETXXHSRBFK-YHSAGPEESA-N
XLogP3.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione?
The IUPAC name of ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione (CID 144854344) is ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione.
What is the SMILES notation for ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione?
The canonical SMILES for ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione is C=CC1=C(/C=C\C)C(=O)N(CCSc2ccc3c(c2)CN(C)C3=O)C1=O.CC.
What is the InChIKey of ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione?
The InChIKey is JSVWETXXHSRBFK-YHSAGPEESA-N. The full InChI is InChI=1S/C20H20N2O3S.C2H6/c1-4-6-17-15(5-2)19(24)22(20(17)25)9-10-26-14-7-8-16-13(11-14)12-21(3)18(16)23;1-2/h4-8,11H,2,9-10,12H2,1,3H3;1-2H3/b6-4-;.
What are the key properties of ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione?
ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione has a molecular weight of 398.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethenyl-1-[2-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfanyl]ethyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione is sourced from PubChem (CID 144854344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).