[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium

C15H18BrN2O3S+ — CID 7380579

IUPAC[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
SMILESCOc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCC(N)=O
InChIInChI=1S/C15H17BrN2O3S/c1-20-13-6-10(7-18-8-11-3-2-4-22-11)5-12(16)15(13)21-9-14(17)19/h2-6,18H,7-9H2,1H3,(H2,17,19)/p+1
InChIKeyQCTPUAKLLMZNPT-UHFFFAOYSA-O
MW386.29 g/mol
LogP1.65
Rot. Bonds8

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

[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 7380579) has the molecular formula C15H18BrN2O3S+ and a molecular weight of 386.29 g/mol. Its IUPAC name is [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
PubChem CID7380579
Molecular FormulaC15H18BrN2O3S+
Molecular Weight386.29 g/mol
Exact Mass385.02
IUPAC Name[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
SMILESCOc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCC(N)=O
InChIInChI=1S/C15H17BrN2O3S/c1-20-13-6-10(7-18-8-11-3-2-4-22-11)5-12(16)15(13)21-9-14(17)19/h2-6,18H,7-9H2,1H3,(H2,17,19)/p+1
InChIKeyQCTPUAKLLMZNPT-UHFFFAOYSA-O
XLogP1.65
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]acetamide
CID 2996906
(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium
CID 7315118
[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
CID 7248526
[3-bromo-5-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methanamine
CID 63776382
[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride
CID 44663713
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-[(4-fluorophenyl)methyl]azanium
CID 7632298
2-[2-bromo-6-methoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 1017380
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 7632140
3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059391
2-[2-bromo-6-methoxy-4-[(pentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17291007
N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60887543
3-bromo-4-ethoxy-5-methoxy-N,N-bis(thiophen-2-ylmethyl)benzamide
CID 31838012

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium (CID 7380579) is [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium is COc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCC(N)=O.
What is the InChIKey of [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is QCTPUAKLLMZNPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17BrN2O3S/c1-20-13-6-10(7-18-8-11-3-2-4-22-11)5-12(16)15(13)21-9-14(17)19/h2-6,18H,7-9H2,1H3,(H2,17,19)/p+1.
What are the key properties of [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium?
[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 386.29 g/mol, XLogP of 1.65, 8 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-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 7380579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).