7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one

C46H56N2O2S2 — CID 54404962

IUPAC7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one
SMILESCC(C)=Cc1c(C)n(Cc2ccc(C)c(C)c2)c2sc(C)c(C)c2c1=O.Cc1ccc(Cn2c(C)c(CC(C)C)c(=O)c3c(C)c(C)sc32)cc1C
InChIInChI=1S/C23H29NOS.C23H27NOS/c2*1-13(2)10-20-17(6)24(12-19-9-8-14(3)15(4)11-19)23-21(22(20)25)16(5)18(7)26-23/h8-9,11,13H,10,12H2,1-7H3;8-11H,12H2,1-7H3
InChIKeyVQAOSBHSCBFNOR-UHFFFAOYSA-N
MW733.10 g/mol
LogP11.93
Rot. Bonds7

About 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one

7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one (PubChem CID 54404962) has the molecular formula C46H56N2O2S2 and a molecular weight of 733.10 g/mol. Its IUPAC name is 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one
PubChem CID54404962
Molecular FormulaC46H56N2O2S2
Molecular Weight733.10 g/mol
Exact Mass732.38
IUPAC Name7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one
SMILESCC(C)=Cc1c(C)n(Cc2ccc(C)c(C)c2)c2sc(C)c(C)c2c1=O.Cc1ccc(Cn2c(C)c(CC(C)C)c(=O)c3c(C)c(C)sc32)cc1C
InChIInChI=1S/C23H29NOS.C23H27NOS/c2*1-13(2)10-20-17(6)24(12-19-9-8-14(3)15(4)11-19)23-21(22(20)25)16(5)18(7)26-23/h8-9,11,13H,10,12H2,1-7H3;8-11H,12H2,1-7H3
InChIKeyVQAOSBHSCBFNOR-UHFFFAOYSA-N
XLogP11.93
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.10
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one?
The IUPAC name of 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one (CID 54404962) is 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one.
What is the SMILES notation for 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one?
The canonical SMILES for 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one is CC(C)=Cc1c(C)n(Cc2ccc(C)c(C)c2)c2sc(C)c(C)c2c1=O.Cc1ccc(Cn2c(C)c(CC(C)C)c(=O)c3c(C)c(C)sc32)cc1C.
What is the InChIKey of 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one?
The InChIKey is VQAOSBHSCBFNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NOS.C23H27NOS/c2*1-13(2)10-20-17(6)24(12-19-9-8-14(3)15(4)11-19)23-21(22(20)25)16(5)18(7)26-23/h8-9,11,13H,10,12H2,1-7H3;8-11H,12H2,1-7H3.
What are the key properties of 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one?
7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one has a molecular weight of 733.10 g/mol, XLogP of 11.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylprop-1-enyl)thieno[2,3-b]pyridin-4-one;7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethyl-5-(2-methylpropyl)thieno[2,3-b]pyridin-4-one is sourced from PubChem (CID 54404962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).