3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C26H18ClF2N3O4S2 — CID 19458794

About 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19458794) has the molecular formula C26H18ClF2N3O4S2 and a molecular weight of 574.03 g/mol. Its IUPAC name is 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19458794
• Molecular Formula: C26H18ClF2N3O4S2
• Molecular Weight: 574.03 g/mol
• Exact Mass: 573.04
• IUPAC Name: 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccccc5Cl)o4)c23)s1
• InChI: InChI=1S/C26H18ClF2N3O4S2/c1-12-6-9-19(37-12)14-10-16(23(28)29)31-26-20(14)21(22(38-26)24(30)33)32-25(34)18-8-7-13(36-18)11-35-17-5-3-2-4-15(17)27/h2-10,23H,11H2,1H3,(H2,30,33)(H,32,34)
• InChIKey: WWRFXSPKELPOQT-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 107.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.03
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19458794) is 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccccc5Cl)o4)c23)s1.

What is the InChIKey of 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is WWRFXSPKELPOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N3O4S2/c1-12-6-9-19(37-12)14-10-16(23(28)29)31-26-20(14)21(22(38-26)24(30)33)32-25(34)18-8-7-13(36-18)11-35-17-5-3-2-4-15(17)27/h2-10,23H,11H2,1H3,(H2,30,33)(H,32,34).

What are the key properties of 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 574.03 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19458794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).