(5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium

C16H20BrN2O2S+ — CID 9299518

IUPAC(5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CNC(=O)C[NH+](C)Cc2ccc(Br)s2)cc1
InChIInChI=1S/C16H19BrN2O2S/c1-19(10-14-7-8-15(17)22-14)11-16(20)18-9-12-3-5-13(21-2)6-4-12/h3-8H,9-11H2,1-2H3,(H,18,20)/p+1
InChIKeyJXCZYNINMQEYLP-UHFFFAOYSA-O
MW384.32 g/mol
LogP1.85
Rot. Bonds7

About (5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium

(5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium (PubChem CID 9299518) has the molecular formula C16H20BrN2O2S+ and a molecular weight of 384.32 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
PubChem CID9299518
Molecular FormulaC16H20BrN2O2S+
Molecular Weight384.32 g/mol
Exact Mass383.04
IUPAC Name(5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CNC(=O)C[NH+](C)Cc2ccc(Br)s2)cc1
InChIInChI=1S/C16H19BrN2O2S/c1-19(10-14-7-8-15(17)22-14)11-16(20)18-9-12-3-5-13(21-2)6-4-12/h3-8H,9-11H2,1-2H3,(H,18,20)/p+1
InChIKeyJXCZYNINMQEYLP-UHFFFAOYSA-O
XLogP1.85
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 32775638
[2-(benzylamino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761467
N-[(5-bromothiophen-2-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 32775769
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797883
N-[(4-methoxyphenyl)methyl]-2-sulfanylacetamide
CID 58957123
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222927
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9167203
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 8757204
[2-(2-ethylanilino)-2-oxoethyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9304175
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
(5-bromothiophen-2-yl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9299369
2-methoxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 885776

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium (CID 9299518) is (5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium is COc1ccc(CNC(=O)C[NH+](C)Cc2ccc(Br)s2)cc1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
The InChIKey is JXCZYNINMQEYLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19BrN2O2S/c1-19(10-14-7-8-15(17)22-14)11-16(20)18-9-12-3-5-13(21-2)6-4-12/h3-8H,9-11H2,1-2H3,(H,18,20)/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
(5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium has a molecular weight of 384.32 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9299518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).