(5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium

C18H19BrNO2S+ — CID 9298834

IUPAC(5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCc1ccc2c(C[NH+](C)Cc3ccc(Br)s3)cc(=O)oc2c1
InChIInChI=1S/C18H18BrNO2S/c1-3-12-4-6-15-13(9-18(21)22-16(15)8-12)10-20(2)11-14-5-7-17(19)23-14/h4-9H,3,10-11H2,1-2H3/p+1
InChIKeyLPCFYZSSAGECEO-UHFFFAOYSA-O
MW393.33 g/mol
LogP3.39
Rot. Bonds5

About (5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium

(5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 9298834) has the molecular formula C18H19BrNO2S+ and a molecular weight of 393.33 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID9298834
Molecular FormulaC18H19BrNO2S+
Molecular Weight393.33 g/mol
Exact Mass392.03
IUPAC Name(5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCc1ccc2c(C[NH+](C)Cc3ccc(Br)s3)cc(=O)oc2c1
InChIInChI=1S/C18H18BrNO2S/c1-3-12-4-6-15-13(9-18(21)22-16(15)8-12)10-20(2)11-14-5-7-17(19)23-14/h4-9H,3,10-11H2,1-2H3/p+1
InChIKeyLPCFYZSSAGECEO-UHFFFAOYSA-O
XLogP3.39
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337714
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048075
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8024114
7-ethyl-4-methylchromen-2-one
CID 5160585
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
CID 9256103
7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
CID 139022161
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262944
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 9255953
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-ethylchromen-2-one
CID 2101655

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium (CID 9298834) is (5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium is CCc1ccc2c(C[NH+](C)Cc3ccc(Br)s3)cc(=O)oc2c1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is LPCFYZSSAGECEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18BrNO2S/c1-3-12-4-6-15-13(9-18(21)22-16(15)8-12)10-20(2)11-14-5-7-17(19)23-14/h4-9H,3,10-11H2,1-2H3/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
(5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 393.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 9298834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).