(7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium

C18H20NO2S+ — CID 9264214

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium
SMILESCCc1ccc2c(C[NH2+]CCc3cccs3)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/p+1
InChIKeyPOBCVJOVZIXFFF-UHFFFAOYSA-O
MW314.43 g/mol
LogP2.72
Rot. Bonds6

About (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium

(7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium (PubChem CID 9264214) has the molecular formula C18H20NO2S+ and a molecular weight of 314.43 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium
PubChem CID9264214
Molecular FormulaC18H20NO2S+
Molecular Weight314.43 g/mol
Exact Mass314.12
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium
SMILESCCc1ccc2c(C[NH2+]CCc3cccs3)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/p+1
InChIKeyPOBCVJOVZIXFFF-UHFFFAOYSA-O
XLogP2.72
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium (CID 9264214) is (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium is CCc1ccc2c(C[NH2+]CCc3cccs3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium?
The InChIKey is POBCVJOVZIXFFF-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium?
(7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium has a molecular weight of 314.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium is sourced from PubChem (CID 9264214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).