2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane

C23H19NO4S2 — CID 165064554

IUPAC2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane
SMILESO=C1c2ccccc2C(=O)N1CC[C@H](Oc1cccc2ccoc12)c1cccs1.S
InChIInChI=1S/C23H17NO4S.H2S/c25-22-16-6-1-2-7-17(16)23(26)24(22)12-10-18(20-9-4-14-29-20)28-19-8-3-5-15-11-13-27-21(15)19;/h1-9,11,13-14,18H,10,12H2;1H2/t18-;/m0./s1
InChIKeyRTELIUMWHLQKMB-FERBBOLQSA-N
MW437.54 g/mol
LogP5.41
Rot. Bonds6

About 2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane

2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane (PubChem CID 165064554) has the molecular formula C23H19NO4S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane.

Molecular Properties

Compound Name2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane
PubChem CID165064554
Molecular FormulaC23H19NO4S2
Molecular Weight437.54 g/mol
Exact Mass437.08
IUPAC Name2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane
SMILESO=C1c2ccccc2C(=O)N1CC[C@H](Oc1cccc2ccoc12)c1cccs1.S
InChIInChI=1S/C23H17NO4S.H2S/c25-22-16-6-1-2-7-17(16)23(26)24(22)12-10-18(20-9-4-14-29-20)28-19-8-3-5-15-11-13-27-21(15)19;/h1-9,11,13-14,18H,10,12H2;1H2/t18-;/m0./s1
InChIKeyRTELIUMWHLQKMB-FERBBOLQSA-N
XLogP5.41
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane?
The IUPAC name of 2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane (CID 165064554) is 2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane.
What is the SMILES notation for 2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane?
The canonical SMILES for 2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane is O=C1c2ccccc2C(=O)N1CC[C@H](Oc1cccc2ccoc12)c1cccs1.S.
What is the InChIKey of 2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane?
The InChIKey is RTELIUMWHLQKMB-FERBBOLQSA-N. The full InChI is InChI=1S/C23H17NO4S.H2S/c25-22-16-6-1-2-7-17(16)23(26)24(22)12-10-18(20-9-4-14-29-20)28-19-8-3-5-15-11-13-27-21(15)19;/h1-9,11,13-14,18H,10,12H2;1H2/t18-;/m0./s1.
What are the key properties of 2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane?
2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane has a molecular weight of 437.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane is sourced from PubChem (CID 165064554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).