(5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium

C17H19BrFN2OS+ — CID 9300086

IUPAC(5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1ccc(C)cc1F)Cc1ccc(Br)s1
InChIInChI=1S/C17H18BrFN2OS/c1-3-8-21(10-13-5-7-16(18)23-13)11-17(22)20-15-6-4-12(2)9-14(15)19/h3-7,9H,1,8,10-11H2,2H3,(H,20,22)/p+1
InChIKeyVGSGADXJQPLLQU-UHFFFAOYSA-O
MW398.32 g/mol
LogP3.17
Rot. Bonds7

About (5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium

(5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium (PubChem CID 9300086) has the molecular formula C17H19BrFN2OS+ and a molecular weight of 398.32 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium
PubChem CID9300086
Molecular FormulaC17H19BrFN2OS+
Molecular Weight398.32 g/mol
Exact Mass397.04
IUPAC Name(5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1ccc(C)cc1F)Cc1ccc(Br)s1
InChIInChI=1S/C17H18BrFN2OS/c1-3-8-21(10-13-5-7-16(18)23-13)11-17(22)20-15-6-4-12(2)9-14(15)19/h3-7,9H,1,8,10-11H2,2H3,(H,20,22)/p+1
InChIKeyVGSGADXJQPLLQU-UHFFFAOYSA-O
XLogP3.17
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium (CID 9300086) is (5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium is C=CC[NH+](CC(=O)Nc1ccc(C)cc1F)Cc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium?
The InChIKey is VGSGADXJQPLLQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18BrFN2OS/c1-3-8-21(10-13-5-7-16(18)23-13)11-17(22)20-15-6-4-12(2)9-14(15)19/h3-7,9H,1,8,10-11H2,2H3,(H,20,22)/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium?
(5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium has a molecular weight of 398.32 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-prop-2-enylazanium is sourced from PubChem (CID 9300086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).