(5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium

C15H17BrFN2OS+ — CID 9299608

IUPAC(5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccc(Br)s2)cc1F
InChIInChI=1S/C15H16BrFN2OS/c1-10-3-4-11(7-13(10)17)18-15(20)9-19(2)8-12-5-6-14(16)21-12/h3-7H,8-9H2,1-2H3,(H,18,20)/p+1
InChIKeyHMMSINZYZCOCBS-UHFFFAOYSA-O
MW372.28 g/mol
LogP2.61
Rot. Bonds5

About (5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium

(5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9299608) has the molecular formula C15H17BrFN2OS+ and a molecular weight of 372.28 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
PubChem CID9299608
Molecular FormulaC15H17BrFN2OS+
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name(5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccc(Br)s2)cc1F
InChIInChI=1S/C15H16BrFN2OS/c1-10-3-4-11(7-13(10)17)18-15(20)9-19(2)8-12-5-6-14(16)21-12/h3-7H,8-9H2,1-2H3,(H,18,20)/p+1
InChIKeyHMMSINZYZCOCBS-UHFFFAOYSA-O
XLogP2.61
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium (CID 9299608) is (5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium is Cc1ccc(NC(=O)C[NH+](C)Cc2ccc(Br)s2)cc1F.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is HMMSINZYZCOCBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16BrFN2OS/c1-10-3-4-11(7-13(10)17)18-15(20)9-19(2)8-12-5-6-14(16)21-12/h3-7H,8-9H2,1-2H3,(H,18,20)/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium?
(5-bromothiophen-2-yl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 372.28 g/mol, XLogP of 2.61, 5 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-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9299608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).