3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one

C18H18N2O3S — CID 135638212

IUPAC3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one
SMILESCN(C)C(C/N=C/c1c(O)c2ccccc2oc1=O)c1cccs1
InChIInChI=1S/C18H18N2O3S/c1-20(2)14(16-8-5-9-24-16)11-19-10-13-17(21)12-6-3-4-7-15(12)23-18(13)22/h3-10,14,21H,11H2,1-2H3/b19-10+
InChIKeyWOSAAEADDLGXKY-VXLYETTFSA-N
MW342.42 g/mol
LogP3.28
Rot. Bonds5

About 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one

3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one (PubChem CID 135638212) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one
PubChem CID135638212
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one
SMILESCN(C)C(C/N=C/c1c(O)c2ccccc2oc1=O)c1cccs1
InChIInChI=1S/C18H18N2O3S/c1-20(2)14(16-8-5-9-24-16)11-19-10-13-17(21)12-6-3-4-7-15(12)23-18(13)22/h3-10,14,21H,11H2,1-2H3/b19-10+
InChIKeyWOSAAEADDLGXKY-VXLYETTFSA-N
XLogP3.28
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one 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 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one (CID 135638212) is 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one is CN(C)C(C/N=C/c1c(O)c2ccccc2oc1=O)c1cccs1.
What is the InChIKey of 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one?
The InChIKey is WOSAAEADDLGXKY-VXLYETTFSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-20(2)14(16-8-5-9-24-16)11-19-10-13-17(21)12-6-3-4-7-15(12)23-18(13)22/h3-10,14,21H,11H2,1-2H3/b19-10+.
What are the key properties of 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one?
3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one has a molecular weight of 342.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 135638212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).