[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium

C20H26N2O2S+2 — CID 9256103

IUPAC[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCCc1ccc2c(C[NH2+]C[C@@H](c3cccs3)[NH+](C)C)cc(=O)oc2c1
InChIInChI=1S/C20H24N2O2S/c1-4-14-7-8-16-15(11-20(23)24-18(16)10-14)12-21-13-17(22(2)3)19-6-5-9-25-19/h5-11,17,21H,4,12-13H2,1-3H3/p+2/t17-/m0/s1
InChIKeyLFQJPRGLMOBUKC-KRWDZBQOSA-P
MW358.51 g/mol
LogP1.37
Rot. Bonds7

About [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium

[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium (PubChem CID 9256103) has the molecular formula C20H26N2O2S+2 and a molecular weight of 358.51 g/mol. Its IUPAC name is [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
PubChem CID9256103
Molecular FormulaC20H26N2O2S+2
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCCc1ccc2c(C[NH2+]C[C@@H](c3cccs3)[NH+](C)C)cc(=O)oc2c1
InChIInChI=1S/C20H24N2O2S/c1-4-14-7-8-16-15(11-20(23)24-18(16)10-14)12-21-13-17(22(2)3)19-6-5-9-25-19/h5-11,17,21H,4,12-13H2,1-3H3/p+2/t17-/m0/s1
InChIKeyLFQJPRGLMOBUKC-KRWDZBQOSA-P
XLogP1.37
TPSA51.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 9255953
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262944
4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one
CID 9256104
7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one
CID 9052092
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303
(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 9256874
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9298834
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134817

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium (CID 9256103) is [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium is CCc1ccc2c(C[NH2+]C[C@@H](c3cccs3)[NH+](C)C)cc(=O)oc2c1.
What is the InChIKey of [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium?
The InChIKey is LFQJPRGLMOBUKC-KRWDZBQOSA-P. The full InChI is InChI=1S/C20H24N2O2S/c1-4-14-7-8-16-15(11-20(23)24-18(16)10-14)12-21-13-17(22(2)3)19-6-5-9-25-19/h5-11,17,21H,4,12-13H2,1-3H3/p+2/t17-/m0/s1.
What are the key properties of [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium?
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium has a molecular weight of 358.51 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium is sourced from PubChem (CID 9256103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).