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

C18H19NO2S — CID 9264215

IUPAC7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
SMILESCCc1ccc2c(CNCCc3cccs3)cc(=O)oc2c1
InChIInChI=1S/C18H19NO2S/c1-2-13-5-6-16-14(11-18(20)21-17(16)10-13)12-19-8-7-15-4-3-9-22-15/h3-6,9-11,19H,2,7-8,12H2,1H3
InChIKeyPOBCVJOVZIXFFF-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.75
Rot. Bonds6

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

7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one (PubChem CID 9264215) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
PubChem CID9264215
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
SMILESCCc1ccc2c(CNCCc3cccs3)cc(=O)oc2c1
InChIInChI=1S/C18H19NO2S/c1-2-13-5-6-16-14(11-18(20)21-17(16)10-13)12-19-8-7-15-4-3-9-22-15/h3-6,9-11,19H,2,7-8,12H2,1H3
InChIKeyPOBCVJOVZIXFFF-UHFFFAOYSA-N
XLogP3.75
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one (CID 9264215) is 7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one is CCc1ccc2c(CNCCc3cccs3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one?
The InChIKey is POBCVJOVZIXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-2-13-5-6-16-14(11-18(20)21-17(16)10-13)12-19-8-7-15-4-3-9-22-15/h3-6,9-11,19H,2,7-8,12H2,1H3.
What are the key properties of 7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one?
7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one has a molecular weight of 313.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one is sourced from PubChem (CID 9264215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).