2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one

C17H18N2O4S — CID 2962844

IUPAC2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one
SMILESCC(C(=O)N1CCOCC1)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C17H18N2O4S/c1-12(17(20)18-8-10-23-11-9-18)19-14-6-2-4-13-5-3-7-15(16(13)14)24(19,21)22/h2-7,12H,8-11H2,1H3
InChIKeyJHLHEDUVBRYZRI-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.60
Rot. Bonds2

About 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one

2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one (PubChem CID 2962844) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one
PubChem CID2962844
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one
SMILESCC(C(=O)N1CCOCC1)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C17H18N2O4S/c1-12(17(20)18-8-10-23-11-9-18)19-14-6-2-4-13-5-3-7-15(16(13)14)24(19,21)22/h2-7,12H,8-11H2,1H3
InChIKeyJHLHEDUVBRYZRI-UHFFFAOYSA-N
XLogP1.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one (CID 2962844) is 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one is CC(C(=O)N1CCOCC1)N1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is JHLHEDUVBRYZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12(17(20)18-8-10-23-11-9-18)19-14-6-2-4-13-5-3-7-15(16(13)14)24(19,21)22/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one?
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 346.41 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 2962844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).