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

C18H19NO2S — CID 8516910

IUPAC7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one
SMILESCCc1ccc2c(CN(C)Cc3cccs3)cc(=O)oc2c1
InChIInChI=1S/C18H19NO2S/c1-3-13-6-7-16-14(10-18(20)21-17(16)9-13)11-19(2)12-15-5-4-8-22-15/h4-10H,3,11-12H2,1-2H3
InChIKeyZQDKVMGCXJNBMO-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.05
Rot. Bonds5

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

7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one (PubChem CID 8516910) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one
PubChem CID8516910
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one
SMILESCCc1ccc2c(CN(C)Cc3cccs3)cc(=O)oc2c1
InChIInChI=1S/C18H19NO2S/c1-3-13-6-7-16-14(10-18(20)21-17(16)9-13)11-19(2)12-15-5-4-8-22-15/h4-10H,3,11-12H2,1-2H3
InChIKeyZQDKVMGCXJNBMO-UHFFFAOYSA-N
XLogP4.05
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one (CID 8516910) is 7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one is CCc1ccc2c(CN(C)Cc3cccs3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
The InChIKey is ZQDKVMGCXJNBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-3-13-6-7-16-14(10-18(20)21-17(16)9-13)11-19(2)12-15-5-4-8-22-15/h4-10H,3,11-12H2,1-2H3.
What are the key properties of 7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one has a molecular weight of 313.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one is sourced from PubChem (CID 8516910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).