[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium

C16H20ClN2O3S+ — CID 7248526

IUPAC[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
SMILESCCOc1cc(C[NH2+]Cc2cccs2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C16H19ClN2O3S/c1-2-21-14-7-11(8-19-9-12-4-3-5-23-12)6-13(17)16(14)22-10-15(18)20/h3-7,19H,2,8-10H2,1H3,(H2,18,20)/p+1
InChIKeyQAGVRJQTBANUBS-UHFFFAOYSA-O
MW355.87 g/mol
LogP1.93
Rot. Bonds9

About [4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium

[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 7248526) has the molecular formula C16H20ClN2O3S+ and a molecular weight of 355.87 g/mol. Its IUPAC name is [4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
PubChem CID7248526
Molecular FormulaC16H20ClN2O3S+
Molecular Weight355.87 g/mol
Exact Mass355.09
IUPAC Name[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
SMILESCCOc1cc(C[NH2+]Cc2cccs2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C16H19ClN2O3S/c1-2-21-14-7-11(8-19-9-12-4-3-5-23-12)6-13(17)16(14)22-10-15(18)20/h3-7,19H,2,8-10H2,1H3,(H2,18,20)/p+1
InChIKeyQAGVRJQTBANUBS-UHFFFAOYSA-O
XLogP1.93
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
CID 7380579
[3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium
CID 4137204
(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium
CID 7315118
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-[(4-fluorophenyl)methyl]azanium
CID 7632298
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 7632140
2-[2-chloro-6-ethoxy-4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293050
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]acetamide
CID 4720829
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-methylazanium chloride
CID 44665968
2-[2-chloro-6-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]acetamide
CID 964295
2-[2-chloro-6-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 6501980
2-[2-chloro-4-[(cyclooctylamino)methyl]-6-ethoxyphenoxy]acetamide
CID 4721368
2-[2-chloro-6-ethoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4720831

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium (CID 7248526) is [4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium is CCOc1cc(C[NH2+]Cc2cccs2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of [4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is QAGVRJQTBANUBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19ClN2O3S/c1-2-21-14-7-11(8-19-9-12-4-3-5-23-12)6-13(17)16(14)22-10-15(18)20/h3-7,19H,2,8-10H2,1H3,(H2,18,20)/p+1.
What are the key properties of [4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium?
[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 355.87 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 7248526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).