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

C16H24N2O3S — CID 92503186

IUPACethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCCC[C@@H]1c1ccc(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)/t13-/m1/s1
InChIKeyFGYVQQZUJNPYIG-CYBMUJFWSA-N
MW324.45 g/mol
LogP3.25
Rot. Bonds4

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

ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate (PubChem CID 92503186) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
PubChem CID92503186
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nameethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCCC[C@@H]1c1ccc(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)/t13-/m1/s1
InChIKeyFGYVQQZUJNPYIG-CYBMUJFWSA-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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Related Compounds

1-[(2-ethoxy-2-oxoethyl)carbamoyl]azepane-2-carboxylic acid
CID 64563112
ethyl 2-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]acetate
CID 94610145
3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
CID 86952952
2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
CID 22586847
(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503231
2-(5-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 22586911
(2R)-N-(2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503119
(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503091
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)acetate
CID 43404889
(2R)-N-(2-chlorophenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503171
ethyl 2-[[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]acetate
CID 93070433
ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 22586941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate (CID 92503186) is ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCCCC[C@@H]1c1ccc(C)s1.
What is the InChIKey of ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate?
The InChIKey is FGYVQQZUJNPYIG-CYBMUJFWSA-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)/t13-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate?
ethyl 2-[[(2R)-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-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate is sourced from PubChem (CID 92503186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).