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

C22H18FN3O2S — CID 1003845

IUPAC3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(F)c4)sc3n2)c1
InChIInChI=1S/C22H18FN3O2S/c1-12-6-7-14(11-17(12)23)25-21(27)20-19(24)16-8-9-18(26-22(16)29-20)13-4-3-5-15(10-13)28-2/h3-11H,24H2,1-2H3,(H,25,27)
InChIKeyOLVKCMZBCLYBDW-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.25
Rot. Bonds4

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

3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1003845) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID1003845
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(F)c4)sc3n2)c1
InChIInChI=1S/C22H18FN3O2S/c1-12-6-7-14(11-17(12)23)25-21(27)20-19(24)16-8-9-18(26-22(16)29-20)13-4-3-5-15(10-13)28-2/h3-11H,24H2,1-2H3,(H,25,27)
InChIKeyOLVKCMZBCLYBDW-UHFFFAOYSA-N
XLogP5.25
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 1003845) is 3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(F)c4)sc3n2)c1.
What is the InChIKey of 3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is OLVKCMZBCLYBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-12-6-7-14(11-17(12)23)25-21(27)20-19(24)16-8-9-18(26-22(16)29-20)13-4-3-5-15(10-13)28-2/h3-11H,24H2,1-2H3,(H,25,27).
What are the key properties of 3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1003845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).