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

C19H16N2O4S — CID 32579241

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-phenylmethoxyacetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NOCc1ccccc1
InChIInChI=1S/C19H16N2O4S/c22-18(20-25-13-14-6-2-1-3-7-14)12-21-16-10-4-8-15-9-5-11-17(19(15)16)26(21,23)24/h1-11H,12-13H2,(H,20,22)
InChIKeyHCXZURJTLNLCPZ-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.60
Rot. Bonds5

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)-N-phenylmethoxyacetamide

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-phenylmethoxyacetamide (PubChem CID 32579241) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 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)-N-phenylmethoxyacetamide.

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)-N-phenylmethoxyacetamide
PubChem CID32579241
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
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)-N-phenylmethoxyacetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NOCc1ccccc1
InChIInChI=1S/C19H16N2O4S/c22-18(20-25-13-14-6-2-1-3-7-14)12-21-16-10-4-8-15-9-5-11-17(19(15)16)26(21,23)24/h1-11H,12-13H2,(H,20,22)
InChIKeyHCXZURJTLNLCPZ-UHFFFAOYSA-N
XLogP2.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-N-phenylmethoxyacetamide?
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)-N-phenylmethoxyacetamide (CID 32579241) 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)-N-phenylmethoxyacetamide.
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)-N-phenylmethoxyacetamide?
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)-N-phenylmethoxyacetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NOCc1ccccc1.
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)-N-phenylmethoxyacetamide?
The InChIKey is HCXZURJTLNLCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c22-18(20-25-13-14-6-2-1-3-7-14)12-21-16-10-4-8-15-9-5-11-17(19(15)16)26(21,23)24/h1-11H,12-13H2,(H,20,22).
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)-N-phenylmethoxyacetamide?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-phenylmethoxyacetamide has a molecular weight of 368.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 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)-N-phenylmethoxyacetamide is sourced from PubChem (CID 32579241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).