3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

C22H16FN3O4S — CID 123673887

IUPAC3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(F)cc1NC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)ccc2c1N
InChIInChI=1S/C22H16FN3O4S/c1-28-16-7-3-12(23)9-15(16)25-21(27)20-19(24)13-4-5-14(26-22(13)31-20)11-2-6-17-18(8-11)30-10-29-17/h2-9H,10,24H2,1H3,(H,25,27)
InChIKeyPHAIVIHUNKHGJJ-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.67
Rot. Bonds4

About 3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 123673887) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID123673887
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC Name3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(F)cc1NC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)ccc2c1N
InChIInChI=1S/C22H16FN3O4S/c1-28-16-7-3-12(23)9-15(16)25-21(27)20-19(24)13-4-5-14(26-22(13)31-20)11-2-6-17-18(8-11)30-10-29-17/h2-9H,10,24H2,1H3,(H,25,27)
InChIKeyPHAIVIHUNKHGJJ-UHFFFAOYSA-N
XLogP4.67
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 123673887) is 3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(F)cc1NC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)ccc2c1N.
What is the InChIKey of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PHAIVIHUNKHGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c1-28-16-7-3-12(23)9-15(16)25-21(27)20-19(24)13-4-5-14(26-22(13)31-20)11-2-6-17-18(8-11)30-10-29-17/h2-9H,10,24H2,1H3,(H,25,27).
What are the key properties of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 123673887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).