7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one

C21H23NO2S — CID 2690043

IUPAC7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one
SMILESCSc1ccc(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C21H23NO2S/c1-14-5-10-19-17(11-20(23)24-21(19)15(14)2)13-22(3)12-16-6-8-18(25-4)9-7-16/h5-11H,12-13H2,1-4H3
InChIKeyKGVLCXYELREGMQ-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.76
Rot. Bonds5

About 7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one

7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one (PubChem CID 2690043) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one
PubChem CID2690043
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one
SMILESCSc1ccc(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C21H23NO2S/c1-14-5-10-19-17(11-20(23)24-21(19)15(14)2)13-22(3)12-16-6-8-18(25-4)9-7-16/h5-11H,12-13H2,1-4H3
InChIKeyKGVLCXYELREGMQ-UHFFFAOYSA-N
XLogP4.76
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.76
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 7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one (CID 2690043) is 7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one is CSc1ccc(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)cc1.
What is the InChIKey of 7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one?
The InChIKey is KGVLCXYELREGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-14-5-10-19-17(11-20(23)24-21(19)15(14)2)13-22(3)12-16-6-8-18(25-4)9-7-16/h5-11H,12-13H2,1-4H3.
What are the key properties of 7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one?
7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one has a molecular weight of 353.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 2690043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).