methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate

C24H22N2O4S — CID 16804571

IUPACmethyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)c(OC)c3)c2c1N
InChIInChI=1S/C24H22N2O4S/c1-13-5-7-14(8-6-13)17-12-16(15-9-10-18(28-2)19(11-15)29-3)20-21(25)22(24(27)30-4)31-23(20)26-17/h5-12H,25H2,1-4H3
InChIKeySSJHOLXREPEIPX-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.32
Rot. Bonds5

About methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate

methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 16804571) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID16804571
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Namemethyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)c(OC)c3)c2c1N
InChIInChI=1S/C24H22N2O4S/c1-13-5-7-14(8-6-13)17-12-16(15-9-10-18(28-2)19(11-15)29-3)20-21(25)22(24(27)30-4)31-23(20)26-17/h5-12H,25H2,1-4H3
InChIKeySSJHOLXREPEIPX-UHFFFAOYSA-N
XLogP5.32
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate (CID 16804571) is methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)c(OC)c3)c2c1N.
What is the InChIKey of methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is SSJHOLXREPEIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-13-5-7-14(8-6-13)17-12-16(15-9-10-18(28-2)19(11-15)29-3)20-21(25)22(24(27)30-4)31-23(20)26-17/h5-12H,25H2,1-4H3.
What are the key properties of methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 16804571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).