3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide

C17H12ClF5N3OS+ — CID 4748161

About 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide

3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide (PubChem CID 4748161) has the molecular formula C17H12ClF5N3OS+ and a molecular weight of 436.81 g/mol. Its IUPAC name is 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide
• PubChem CID: 4748161
• Molecular Formula: C17H12ClF5N3OS+
• Molecular Weight: 436.81 g/mol
• Exact Mass: 436.03
• IUPAC Name: 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide
• SMILES: Cc1cc(C(F)F)[nH+]c2sc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(N)c12
• InChI: InChI=1S/C17H11ClF5N3OS/c1-6-4-10(14(19)20)26-16-11(6)12(24)13(28-16)15(27)25-9-5-7(17(21,22)23)2-3-8(9)18/h2-5,14H,24H2,1H3,(H,25,27)/p+1
• InChIKey: NBLDMIOELKCZCD-UHFFFAOYSA-O
• XLogP: 5.47
• TPSA: 69.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.81
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide?

The IUPAC name of 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide (CID 4748161) is 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide.

What is the SMILES notation for 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide?

The canonical SMILES for 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide is Cc1cc(C(F)F)[nH+]c2sc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(N)c12.

What is the InChIKey of 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide?

The InChIKey is NBLDMIOELKCZCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H11ClF5N3OS/c1-6-4-10(14(19)20)26-16-11(6)12(24)13(28-16)15(27)25-9-5-7(17(21,22)23)2-3-8(9)18/h2-5,14H,24H2,1H3,(H,25,27)/p+1.

What are the key properties of 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide?

3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide has a molecular weight of 436.81 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxamide is sourced from PubChem (CID 4748161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).