ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea

C22H26N4O2S2 — CID 160698678

IUPACethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea
SMILESCC.O=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIInChI=1S/C20H20N4O2S2.C2H6/c25-18-13-4-3-5-14(22-19(26)23-16-6-1-2-8-21-16)17(13)15-12-20(7-9-24(15)18)27-10-11-28-20;1-2/h1-6,8,15H,7,9-12H2,(H2,21,22,23,26);1-2H3
InChIKeyRQICAQJZBATLKB-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.22
Rot. Bonds2

About ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea

ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea (PubChem CID 160698678) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea.

Molecular Properties

Compound Nameethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea
PubChem CID160698678
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Nameethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea
SMILESCC.O=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIInChI=1S/C20H20N4O2S2.C2H6/c25-18-13-4-3-5-14(22-19(26)23-16-6-1-2-8-21-16)17(13)15-12-20(7-9-24(15)18)27-10-11-28-20;1-2/h1-6,8,15H,7,9-12H2,(H2,21,22,23,26);1-2H3
InChIKeyRQICAQJZBATLKB-UHFFFAOYSA-N
XLogP5.22
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea?
The IUPAC name of ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea (CID 160698678) is ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea.
What is the SMILES notation for ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea?
The canonical SMILES for ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea is CC.O=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3.
What is the InChIKey of ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea?
The InChIKey is RQICAQJZBATLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2.C2H6/c25-18-13-4-3-5-14(22-19(26)23-16-6-1-2-8-21-16)17(13)15-12-20(7-9-24(15)18)27-10-11-28-20;1-2/h1-6,8,15H,7,9-12H2,(H2,21,22,23,26);1-2H3.
What are the key properties of ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea?
ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea has a molecular weight of 442.61 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea is sourced from PubChem (CID 160698678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).