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-ylethanone

C16H16N2O4S — CID 707260

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-ylethanone
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1
InChIInChI=1S/C16H16N2O4S/c19-15(17-7-9-22-10-8-17)11-18-13-5-1-3-12-4-2-6-14(16(12)13)23(18,20)21/h1-6H,7-11H2
InChIKeyYOSLWDWLSVJQDW-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.21
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-ylethanone

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-ylethanone (PubChem CID 707260) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 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-ylethanone.

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-ylethanone
PubChem CID707260
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
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-ylethanone
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1
InChIInChI=1S/C16H16N2O4S/c19-15(17-7-9-22-10-8-17)11-18-13-5-1-3-12-4-2-6-14(16(12)13)23(18,20)21/h1-6H,7-11H2
InChIKeyYOSLWDWLSVJQDW-UHFFFAOYSA-N
XLogP1.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.21
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-ylethanone 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-ylethanone?
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-ylethanone (CID 707260) 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-ylethanone.
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-ylethanone?
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-ylethanone is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1.
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-ylethanone?
The InChIKey is YOSLWDWLSVJQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-15(17-7-9-22-10-8-17)11-18-13-5-1-3-12-4-2-6-14(16(12)13)23(18,20)21/h1-6H,7-11H2.
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-ylethanone?
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-ylethanone has a molecular weight of 332.38 g/mol, XLogP of 1.21, 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-ylethanone is sourced from PubChem (CID 707260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).