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

C19H21NO2S — CID 6485168

IUPAC7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one
SMILESCc1ccc2c(CN(Cc3cccs3)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C19H21NO2S/c1-13(2)20(12-16-5-4-8-23-16)11-15-10-19(21)22-18-9-14(3)6-7-17(15)18/h4-10,13H,11-12H2,1-3H3
InChIKeyLCNYYGGMTKLYLM-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.57
Rot. Bonds5

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

7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one (PubChem CID 6485168) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one
PubChem CID6485168
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one
SMILESCc1ccc2c(CN(Cc3cccs3)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C19H21NO2S/c1-13(2)20(12-16-5-4-8-23-16)11-15-10-19(21)22-18-9-14(3)6-7-17(15)18/h4-10,13H,11-12H2,1-3H3
InChIKeyLCNYYGGMTKLYLM-UHFFFAOYSA-N
XLogP4.57
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.57
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-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one (CID 6485168) is 7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one is Cc1ccc2c(CN(Cc3cccs3)C(C)C)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
The InChIKey is LCNYYGGMTKLYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-13(2)20(12-16-5-4-8-23-16)11-15-10-19(21)22-18-9-14(3)6-7-17(15)18/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one has a molecular weight of 327.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one is sourced from PubChem (CID 6485168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).