3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide

C21H15ClFN3OS — CID 1004121

IUPAC3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C21H15ClFN3OS/c22-14-5-1-12(2-6-14)11-25-20(27)19-18(24)16-9-10-17(26-21(16)28-19)13-3-7-15(23)8-4-13/h1-10H,11,24H2,(H,25,27)
InChIKeyZNNKZYJZEWVNEC-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.27
Rot. Bonds4

About 3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1004121) has the molecular formula C21H15ClFN3OS and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID1004121
Molecular FormulaC21H15ClFN3OS
Molecular Weight411.89 g/mol
Exact Mass411.06
IUPAC Name3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C21H15ClFN3OS/c22-14-5-1-12(2-6-14)11-25-20(27)19-18(24)16-9-10-17(26-21(16)28-19)13-3-7-15(23)8-4-13/h1-10H,11,24H2,(H,25,27)
InChIKeyZNNKZYJZEWVNEC-UHFFFAOYSA-N
XLogP5.27
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 1004121) is 3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc(-c3ccc(F)cc3)ccc12.
What is the InChIKey of 3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is ZNNKZYJZEWVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3OS/c22-14-5-1-12(2-6-14)11-25-20(27)19-18(24)16-9-10-17(26-21(16)28-19)13-3-7-15(23)8-4-13/h1-10H,11,24H2,(H,25,27).
What are the key properties of 3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-chlorophenyl)methyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1004121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).