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-(propan-2-ylcarbamoyl)acetamide

C16H17N3O4S — CID 2646023

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-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C16H17N3O4S/c1-10(2)17-16(21)18-14(20)9-19-12-7-3-5-11-6-4-8-13(15(11)12)24(19,22)23/h3-8,10H,9H2,1-2H3,(H2,17,18,20,21)
InChIKeyCHXRMKWOFQQYPL-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.58
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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)acetamide (PubChem CID 2646023) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)acetamide
PubChem CID2646023
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
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-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C16H17N3O4S/c1-10(2)17-16(21)18-14(20)9-19-12-7-3-5-11-6-4-8-13(15(11)12)24(19,22)23/h3-8,10H,9H2,1-2H3,(H2,17,18,20,21)
InChIKeyCHXRMKWOFQQYPL-UHFFFAOYSA-N
XLogP1.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
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)-N-(propan-2-ylcarbamoyl)acetamide 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)-N-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)acetamide (CID 2646023) 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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)CN1c2cccc3cccc(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)-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is CHXRMKWOFQQYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10(2)17-16(21)18-14(20)9-19-12-7-3-5-11-6-4-8-13(15(11)12)24(19,22)23/h3-8,10H,9H2,1-2H3,(H2,17,18,20,21).
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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 347.40 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 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)-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 2646023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).