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

C15H22N2O3S — CID 22586914

IUPACethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCCCC1c1cccs1
InChIInChI=1S/C15H22N2O3S/c1-2-20-14(18)11-16-15(19)17-9-5-3-4-7-12(17)13-8-6-10-21-13/h6,8,10,12H,2-5,7,9,11H2,1H3,(H,16,19)
InChIKeyURXJMGQVWIQFBA-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.94
Rot. Bonds4

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

ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate (PubChem CID 22586914) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate
PubChem CID22586914
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCCCC1c1cccs1
InChIInChI=1S/C15H22N2O3S/c1-2-20-14(18)11-16-15(19)17-9-5-3-4-7-12(17)13-8-6-10-21-13/h6,8,10,12H,2-5,7,9,11H2,1H3,(H,16,19)
InChIKeyURXJMGQVWIQFBA-UHFFFAOYSA-N
XLogP2.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (2S)-2-(carbamoylamino)propanoate
CID 2448225
methyl N-[(thiophen-2-ylmethyl)carbamoyl]-L-valinate
CID 663465
ethyl N-{[cyclohexyl(thien-2-ylmethyl)amino]carbonothioyl}glycinate
CID 5207529
[2-[Methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(carbamoylamino)acetate
CID 2554358
ethyl N-{[cyclopentyl(thien-2-ylmethyl)amino]carbonothioyl}glycinate
CID 3291314
methyl N-[(thiophen-2-ylmethyl)carbamoyl]-L-methioninate
CID 663481
Methyl 3,5-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-4-carboxylate
CID 2999918
Ethyl 2-({[3-(azepan-1-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetate
CID 16193559
1-Cyclohexyl-3-(1-morpholino-1-(thiophen-2-yl)propan-2-yl)urea
CID 5310411
ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate
CID 16759659
1-[(5-Ethylthiophen-2-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 45828505
1-(1-Morpholin-4-ylpropan-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 47218856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate (CID 22586914) is ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate is CCOC(=O)CNC(=O)N1CCCCCC1c1cccs1.
What is the InChIKey of ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate?
The InChIKey is URXJMGQVWIQFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-20-14(18)11-16-15(19)17-9-5-3-4-7-12(17)13-8-6-10-21-13/h6,8,10,12H,2-5,7,9,11H2,1H3,(H,16,19).
What are the key properties of ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate?
ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate has a molecular weight of 310.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-thiophen-2-ylazepane-1-carbonyl)amino]acetate is sourced from PubChem (CID 22586914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).