2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone

C17H18N2O4S — CID 18130481

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CCO1
InChIInChI=1S/C17H18N2O4S/c1-12-10-18(8-9-23-12)16(20)11-19-14-6-2-4-13-5-3-7-15(17(13)14)24(19,21)22/h2-7,12H,8-11H2,1H3
InChIKeyAGJBCLNWEKGDCO-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.60
Rot. Bonds2

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone (PubChem CID 18130481) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone
PubChem CID18130481
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CCO1
InChIInChI=1S/C17H18N2O4S/c1-12-10-18(8-9-23-12)16(20)11-19-14-6-2-4-13-5-3-7-15(17(13)14)24(19,21)22/h2-7,12H,8-11H2,1H3
InChIKeyAGJBCLNWEKGDCO-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-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone (CID 18130481) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone is CC1CN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CCO1.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone?
The InChIKey is AGJBCLNWEKGDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-10-18(8-9-23-12)16(20)11-19-14-6-2-4-13-5-3-7-15(17(13)14)24(19,21)22/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone 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-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 18130481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).