(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium

C17H20BrN2O2S+ — CID 9299824

IUPAC(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1cccc(OC)c1)Cc1ccc(Br)s1
InChIInChI=1S/C17H19BrN2O2S/c1-3-9-20(11-15-7-8-16(18)23-15)12-17(21)19-13-5-4-6-14(10-13)22-2/h3-8,10H,1,9,11-12H2,2H3,(H,19,21)/p+1
InChIKeyQOSKDAZCJWGXJM-UHFFFAOYSA-O
MW396.33 g/mol
LogP2.73
Rot. Bonds8

About (5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium

(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium (PubChem CID 9299824) has the molecular formula C17H20BrN2O2S+ and a molecular weight of 396.33 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium
PubChem CID9299824
Molecular FormulaC17H20BrN2O2S+
Molecular Weight396.33 g/mol
Exact Mass395.04
IUPAC Name(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1cccc(OC)c1)Cc1ccc(Br)s1
InChIInChI=1S/C17H19BrN2O2S/c1-3-9-20(11-15-7-8-16(18)23-15)12-17(21)19-13-5-4-6-14(10-13)22-2/h3-8,10H,1,9,11-12H2,2H3,(H,19,21)/p+1
InChIKeyQOSKDAZCJWGXJM-UHFFFAOYSA-O
XLogP2.73
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide
CID 9299825
2-[2-(5-bromothiophen-2-yl)ethylamino]-N-(3-methoxyphenyl)acetamide
CID 106047194
[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8554899
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965326
[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
CID 9298328
(5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8971807
[2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride
CID 30597
3-amino-N-(3-methoxyphenyl)-3-methylbutanamide
CID 64683747
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9252639
[2-(4-ethoxyanilino)-2-oxoethyl]-ethyl-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9026269
2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9288794

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium (CID 9299824) is (5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium is C=CC[NH+](CC(=O)Nc1cccc(OC)c1)Cc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium?
The InChIKey is QOSKDAZCJWGXJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19BrN2O2S/c1-3-9-20(11-15-7-8-16(18)23-15)12-17(21)19-13-5-4-6-14(10-13)22-2/h3-8,10H,1,9,11-12H2,2H3,(H,19,21)/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium?
(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium has a molecular weight of 396.33 g/mol, XLogP of 2.73, 8 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-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium is sourced from PubChem (CID 9299824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).