methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate

C14H20N2O3S — CID 22586950

IUPACmethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)N1CCCCCC1c1cccs1
InChIInChI=1S/C14H20N2O3S/c1-19-13(17)10-15-14(18)16-8-4-2-3-6-11(16)12-7-5-9-20-12/h5,7,9,11H,2-4,6,8,10H2,1H3,(H,15,18)
InChIKeyLYSRYJGCJRHOIB-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate

methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate (PubChem CID 22586950) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate
PubChem CID22586950
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)N1CCCCCC1c1cccs1
InChIInChI=1S/C14H20N2O3S/c1-19-13(17)10-15-14(18)16-8-4-2-3-6-11(16)12-7-5-9-20-12/h5,7,9,11H,2-4,6,8,10H2,1H3,(H,15,18)
InChIKeyLYSRYJGCJRHOIB-UHFFFAOYSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate (CID 22586950) is methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate is COC(=O)CNC(=O)N1CCCCCC1c1cccs1.
What is the InChIKey of methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate?
The InChIKey is LYSRYJGCJRHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-13(17)10-15-14(18)16-8-4-2-3-6-11(16)12-7-5-9-20-12/h5,7,9,11H,2-4,6,8,10H2,1H3,(H,15,18).
What are the key properties of methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate?
methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate has a molecular weight of 296.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate is sourced from PubChem (CID 22586950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).