2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methylphenyl)acetamide

C19H16N2O3S — CID 2347280

IUPAC2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C19H16N2O3S/c1-13-8-10-15(11-9-13)20-18(22)12-21-16-6-2-4-14-5-3-7-17(19(14)16)25(21,23)24/h2-11H,12H2,1H3,(H,20,22)
InChIKeyJCDLHORTSLKQQE-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.30
Rot. Bonds3

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)-N-(4-methylphenyl)acetamide

2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methylphenyl)acetamide (PubChem CID 2347280) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 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)-N-(4-methylphenyl)acetamide.

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)-N-(4-methylphenyl)acetamide
PubChem CID2347280
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
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)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C19H16N2O3S/c1-13-8-10-15(11-9-13)20-18(22)12-21-16-6-2-4-14-5-3-7-17(19(14)16)25(21,23)24/h2-11H,12H2,1H3,(H,20,22)
InChIKeyJCDLHORTSLKQQE-UHFFFAOYSA-N
XLogP3.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-N-(4-methylphenyl)acetamide?
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)-N-(4-methylphenyl)acetamide (CID 2347280) 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)-N-(4-methylphenyl)acetamide.
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)-N-(4-methylphenyl)acetamide?
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)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1.
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)-N-(4-methylphenyl)acetamide?
The InChIKey is JCDLHORTSLKQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-13-8-10-15(11-9-13)20-18(22)12-21-16-6-2-4-14-5-3-7-17(19(14)16)25(21,23)24/h2-11H,12H2,1H3,(H,20,22).
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)-N-(4-methylphenyl)acetamide?
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 352.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2347280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).