ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate

C16H24N2O3S — CID 22586915

IUPACethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCCCC1c1ccc(C)s1
InChIInChI=1S/C16H24N2O3S/c1-3-21-15(19)11-17-16(20)18-10-6-4-5-7-13(18)14-9-8-12(2)22-14/h8-9,13H,3-7,10-11H2,1-2H3,(H,17,20)
InChIKeyFGYVQQZUJNPYIG-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.25
Rot. Bonds4

About ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate

ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate (PubChem CID 22586915) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
PubChem CID22586915
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nameethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCCCC1c1ccc(C)s1
InChIInChI=1S/C16H24N2O3S/c1-3-21-15(19)11-17-16(20)18-10-6-4-5-7-13(18)14-9-8-12(2)22-14/h8-9,13H,3-7,10-11H2,1-2H3,(H,17,20)
InChIKeyFGYVQQZUJNPYIG-UHFFFAOYSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate (CID 22586915) is ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCCCCC1c1ccc(C)s1.
What is the InChIKey of ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate?
The InChIKey is FGYVQQZUJNPYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-21-15(19)11-17-16(20)18-10-6-4-5-7-13(18)14-9-8-12(2)22-14/h8-9,13H,3-7,10-11H2,1-2H3,(H,17,20).
What are the key properties of ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate?
ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate has a molecular weight of 324.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate is sourced from PubChem (CID 22586915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).