2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide

C16H19ClN2OS — CID 139787132

IUPAC2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide
SMILESCN1CCc2c(Cl)ccc3sc(CC(=O)N(C)C)c(c23)C1
InChIInChI=1S/C16H19ClN2OS/c1-18(2)15(20)8-14-11-9-19(3)7-6-10-12(17)4-5-13(21-14)16(10)11/h4-5H,6-9H2,1-3H3
InChIKeyUXOHXYPDBSKGNJ-UHFFFAOYSA-N
MW322.86 g/mol
LogP3.17
Rot. Bonds2

About 2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide

2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide (PubChem CID 139787132) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide
PubChem CID139787132
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide
SMILESCN1CCc2c(Cl)ccc3sc(CC(=O)N(C)C)c(c23)C1
InChIInChI=1S/C16H19ClN2OS/c1-18(2)15(20)8-14-11-9-19(3)7-6-10-12(17)4-5-13(21-14)16(10)11/h4-5H,6-9H2,1-3H3
InChIKeyUXOHXYPDBSKGNJ-UHFFFAOYSA-N
XLogP3.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide?
The IUPAC name of 2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide (CID 139787132) is 2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide?
The canonical SMILES for 2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide is CN1CCc2c(Cl)ccc3sc(CC(=O)N(C)C)c(c23)C1.
What is the InChIKey of 2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide?
The InChIKey is UXOHXYPDBSKGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-18(2)15(20)8-14-11-9-19(3)7-6-10-12(17)4-5-13(21-14)16(10)11/h4-5H,6-9H2,1-3H3.
What are the key properties of 2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide?
2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide has a molecular weight of 322.86 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide is sourced from PubChem (CID 139787132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).