1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one

C21H24N2O2S — CID 67306939

IUPAC1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one
SMILESCc1cc(CCOc2ccn(Cc3cccc(N)c3C)c(=O)c2)sc1C
InChIInChI=1S/C21H24N2O2S/c1-14-11-19(26-16(14)3)8-10-25-18-7-9-23(21(24)12-18)13-17-5-4-6-20(22)15(17)2/h4-7,9,11-12H,8,10,13,22H2,1-3H3
InChIKeyQZUBLBRNEQLBCJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.09
Rot. Bonds6

About 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one

1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one (PubChem CID 67306939) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one
PubChem CID67306939
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one
SMILESCc1cc(CCOc2ccn(Cc3cccc(N)c3C)c(=O)c2)sc1C
InChIInChI=1S/C21H24N2O2S/c1-14-11-19(26-16(14)3)8-10-25-18-7-9-23(21(24)12-18)13-17-5-4-6-20(22)15(17)2/h4-7,9,11-12H,8,10,13,22H2,1-3H3
InChIKeyQZUBLBRNEQLBCJ-UHFFFAOYSA-N
XLogP4.09
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one?
The IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one (CID 67306939) is 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one.
What is the SMILES notation for 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one?
The canonical SMILES for 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one is Cc1cc(CCOc2ccn(Cc3cccc(N)c3C)c(=O)c2)sc1C.
What is the InChIKey of 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one?
The InChIKey is QZUBLBRNEQLBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-11-19(26-16(14)3)8-10-25-18-7-9-23(21(24)12-18)13-17-5-4-6-20(22)15(17)2/h4-7,9,11-12H,8,10,13,22H2,1-3H3.
What are the key properties of 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one?
1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one has a molecular weight of 368.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(4,5-dimethylthiophen-2-yl)ethoxy]pyridin-2-one is sourced from PubChem (CID 67306939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).