2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione

C19H21IN2O5S — CID 151932703

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCCOCCCI)c3C2=O)C(=O)N1
InChIInChI=1S/C19H21IN2O5S/c20-8-2-9-27-10-3-11-28-14-5-1-4-12-16(14)19(26)22(18(12)25)13-6-7-15(23)21-17(13)24/h1,4-5,13H,2-3,6-11H2,(H,21,23,24)
InChIKeySZDDIPAYOOYMMT-UHFFFAOYSA-N
MW516.36 g/mol
LogP2.41
Rot. Bonds9

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione (PubChem CID 151932703) has the molecular formula C19H21IN2O5S and a molecular weight of 516.36 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione
PubChem CID151932703
Molecular FormulaC19H21IN2O5S
Molecular Weight516.36 g/mol
Exact Mass516.02
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCCOCCCI)c3C2=O)C(=O)N1
InChIInChI=1S/C19H21IN2O5S/c20-8-2-9-27-10-3-11-28-14-5-1-4-12-16(14)19(26)22(18(12)25)13-6-7-15(23)21-17(13)24/h1,4-5,13H,2-3,6-11H2,(H,21,23,24)
InChIKeySZDDIPAYOOYMMT-UHFFFAOYSA-N
XLogP2.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351805
2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione
CID 164762955
2-(2,6-dioxopiperidin-3-yl)-4-ethylsulfanylisoindole-1,3-dione
CID 164762929
2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
CID 175716645
2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 153351898
2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 152541003
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione
CID 175716595
4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177098397
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide
CID 139465973
2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione
CID 154689949
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]isoindole-1,3-dione
CID 153351794
2-(2,6-dioxopiperidin-3-yl)-4-[3-(2-methoxyethoxy)propyl]isoindole-1,3-dione
CID 155449044

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione (CID 151932703) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(SCCCOCCCI)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione?
The InChIKey is SZDDIPAYOOYMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O5S/c20-8-2-9-27-10-3-11-28-14-5-1-4-12-16(14)19(26)22(18(12)25)13-6-7-15(23)21-17(13)24/h1,4-5,13H,2-3,6-11H2,(H,21,23,24).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione has a molecular weight of 516.36 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione is sourced from PubChem (CID 151932703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).