6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one

C18H19NO3S — CID 9264226

IUPAC6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
SMILESCCc1cc2c(CNCCc3cccs3)cc(=O)oc2cc1O
InChIInChI=1S/C18H19NO3S/c1-2-12-8-15-13(9-18(21)22-17(15)10-16(12)20)11-19-6-5-14-4-3-7-23-14/h3-4,7-10,19-20H,2,5-6,11H2,1H3
InChIKeyFEUBLSVTKFYTBN-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.45
Rot. Bonds6

About 6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one

6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one (PubChem CID 9264226) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
PubChem CID9264226
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
SMILESCCc1cc2c(CNCCc3cccs3)cc(=O)oc2cc1O
InChIInChI=1S/C18H19NO3S/c1-2-12-8-15-13(9-18(21)22-17(15)10-16(12)20)11-19-6-5-14-4-3-7-23-14/h3-4,7-10,19-20H,2,5-6,11H2,1H3
InChIKeyFEUBLSVTKFYTBN-UHFFFAOYSA-N
XLogP3.45
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 55590902
6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one
CID 8750080
6-ethyl-7-hydroxy-4-[[[(2R)-3-methylbutan-2-yl]amino]methyl]chromen-2-one
CID 8744144
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
CID 9265816
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one
CID 9446258
6-ethyl-7-hydroxy-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 9446257
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 9446259
5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
CID 103235548
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632
4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one
CID 9256104
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
N-[(2,5-difluorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43312639

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one?
The IUPAC name of 6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one (CID 9264226) is 6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one is CCc1cc2c(CNCCc3cccs3)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one?
The InChIKey is FEUBLSVTKFYTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-12-8-15-13(9-18(21)22-17(15)10-16(12)20)11-19-6-5-14-4-3-7-23-14/h3-4,7-10,19-20H,2,5-6,11H2,1H3.
What are the key properties of 6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one?
6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one has a molecular weight of 329.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one is sourced from PubChem (CID 9264226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).