3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide

C21H14FN3O3S — CID 1004017

IUPAC3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C21H14FN3O3S/c22-12-2-4-13(5-3-12)24-20(26)19-18(23)14-6-7-15(25-21(14)29-19)11-1-8-16-17(9-11)28-10-27-16/h1-9H,10,23H2,(H,24,26)
InChIKeyISSSYCYKSMWTDR-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.67
Rot. Bonds3

About 3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1004017) has the molecular formula C21H14FN3O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID1004017
Molecular FormulaC21H14FN3O3S
Molecular Weight407.43 g/mol
Exact Mass407.07
IUPAC Name3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C21H14FN3O3S/c22-12-2-4-13(5-3-12)24-20(26)19-18(23)14-6-7-15(25-21(14)29-19)11-1-8-16-17(9-11)28-10-27-16/h1-9H,10,23H2,(H,24,26)
InChIKeyISSSYCYKSMWTDR-UHFFFAOYSA-N
XLogP4.67
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 1004017) is 3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc4c(c3)OCO4)ccc12.
What is the InChIKey of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is ISSSYCYKSMWTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O3S/c22-12-2-4-13(5-3-12)24-20(26)19-18(23)14-6-7-15(25-21(14)29-19)11-1-8-16-17(9-11)28-10-27-16/h1-9H,10,23H2,(H,24,26).
What are the key properties of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1004017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).