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

C21H13Cl2N3O3S — CID 4903539

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

3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 4903539) has the molecular formula C21H13Cl2N3O3S and a molecular weight of 458.33 g/mol. Its IUPAC name is 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 4903539
• Molecular Formula: C21H13Cl2N3O3S
• Molecular Weight: 458.33 g/mol
• Exact Mass: 457.01
• IUPAC Name: 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Nc1c(C(=O)Nc2ccc(Cl)cc2Cl)sc2nc(-c3ccc4c(c3)OCO4)ccc12
• InChI: InChI=1S/C21H13Cl2N3O3S/c22-11-2-4-15(13(23)8-11)25-20(27)19-18(24)12-3-5-14(26-21(12)30-19)10-1-6-16-17(7-10)29-9-28-16/h1-8H,9,24H2,(H,25,27)
• InChIKey: BKYTZWOUKARAGF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.33
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 4903539) is 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)Nc2ccc(Cl)cc2Cl)sc2nc(-c3ccc4c(c3)OCO4)ccc12.

What is the InChIKey of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is BKYTZWOUKARAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O3S/c22-11-2-4-15(13(23)8-11)25-20(27)19-18(24)12-3-5-14(26-21(12)30-19)10-1-6-16-17(7-10)29-9-28-16/h1-8H,9,24H2,(H,25,27).

What are the key properties of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 458.33 g/mol, XLogP of 5.83, 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-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 4903539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).