3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide

C23H20FN3O3S — CID 2044449

IUPAC3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(F)c4)sc3n2)cc1OC
InChIInChI=1S/C23H20FN3O3S/c1-12-4-6-14(11-16(12)24)26-22(28)21-20(25)15-7-8-17(27-23(15)31-21)13-5-9-18(29-2)19(10-13)30-3/h4-11H,25H2,1-3H3,(H,26,28)
InChIKeyJAHRLBVQSOCBOI-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.26
Rot. Bonds5

About 3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 2044449) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID2044449
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(F)c4)sc3n2)cc1OC
InChIInChI=1S/C23H20FN3O3S/c1-12-4-6-14(11-16(12)24)26-22(28)21-20(25)15-7-8-17(27-23(15)31-21)13-5-9-18(29-2)19(10-13)30-3/h4-11H,25H2,1-3H3,(H,26,28)
InChIKeyJAHRLBVQSOCBOI-UHFFFAOYSA-N
XLogP5.26
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 2044449) is 3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(F)c4)sc3n2)cc1OC.
What is the InChIKey of 3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is JAHRLBVQSOCBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-12-4-6-14(11-16(12)24)26-22(28)21-20(25)15-7-8-17(27-23(15)31-21)13-5-9-18(29-2)19(10-13)30-3/h4-11H,25H2,1-3H3,(H,26,28).
What are the key properties of 3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 2044449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).