4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one

C20H24N2O2S — CID 9256104

IUPAC4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CNC[C@@H](c3cccs3)N(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/t17-/m0/s1
InChIKeyLFQJPRGLMOBUKC-KRWDZBQOSA-N
MW356.49 g/mol
LogP3.81
Rot. Bonds7

About 4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one

4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one (PubChem CID 9256104) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one
PubChem CID9256104
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CNC[C@@H](c3cccs3)N(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/t17-/m0/s1
InChIKeyLFQJPRGLMOBUKC-KRWDZBQOSA-N
XLogP3.81
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one
CID 9052092
N'-(1-benzofuran-3-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 80701630
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
CID 9256103
7-ethyl-4-[(2-phenoxyethylamino)methyl]chromen-2-one
CID 9256149
N'-[(2,4-difluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43182595
4-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]benzene-1,2-diol
CID 43182622
N'-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 62134219
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
4-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-7-methylchromen-2-one
CID 71887630
4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one
CID 94454335
3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one
CID 167938320

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one (CID 9256104) is 4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one is CCc1ccc2c(CNC[C@@H](c3cccs3)N(C)C)cc(=O)oc2c1.
What is the InChIKey of 4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one?
The InChIKey is LFQJPRGLMOBUKC-KRWDZBQOSA-N. 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/t17-/m0/s1.
What are the key properties of 4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one?
4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one has a molecular weight of 356.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 9256104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).