4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C32H22F3N3O4S — CID 19412970

About 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19412970) has the molecular formula C32H22F3N3O4S and a molecular weight of 601.61 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19412970
• Molecular Formula: C32H22F3N3O4S
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.13
• IUPAC Name: 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5cccc6ccccc56)o4)c23)cc1
• InChI: InChI=1S/C32H22F3N3O4S/c1-17-9-11-19(12-10-17)22-15-25(32(33,34)35)37-31-26(22)27(28(43-31)29(36)39)38-30(40)24-14-13-20(42-24)16-41-23-8-4-6-18-5-2-3-7-21(18)23/h2-15H,16H2,1H3,(H2,36,39)(H,38,40)
• InChIKey: YZCDWJUBDLJKBZ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 107.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19412970) is 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5cccc6ccccc56)o4)c23)cc1.

What is the InChIKey of 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is YZCDWJUBDLJKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N3O4S/c1-17-9-11-19(12-10-17)22-15-25(32(33,34)35)37-31-26(22)27(28(43-31)29(36)39)38-30(40)24-14-13-20(42-24)16-41-23-8-4-6-18-5-2-3-7-21(18)23/h2-15H,16H2,1H3,(H2,36,39)(H,38,40).

What are the key properties of 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 601.61 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)-3-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19412970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).