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

C28H18Cl2F3N3O4S — CID 19456957

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

3-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19456957) has the molecular formula C28H18Cl2F3N3O4S and a molecular weight of 620.44 g/mol. Its IUPAC name is 3-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19456957
• Molecular Formula: C28H18Cl2F3N3O4S
• Molecular Weight: 620.44 g/mol
• Exact Mass: 619.03
• IUPAC Name: 3-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccc(Cl)cc5Cl)o4)c23)cc1
• InChI: InChI=1S/C28H18Cl2F3N3O4S/c1-13-2-4-14(5-3-13)17-11-21(28(31,32)33)35-27-22(17)23(24(41-27)25(34)37)36-26(38)20-9-7-16(40-20)12-39-19-8-6-15(29)10-18(19)30/h2-11H,12H2,1H3,(H2,34,37)(H,36,38)
• InChIKey: GWXQHQQNRYVZQJ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 107.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.44
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19456957) is 3-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccc(Cl)cc5Cl)o4)c23)cc1.

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

The InChIKey is GWXQHQQNRYVZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F3N3O4S/c1-13-2-4-14(5-3-13)17-11-21(28(31,32)33)35-27-22(17)23(24(41-27)25(34)37)36-26(38)20-9-7-16(40-20)12-39-19-8-6-15(29)10-18(19)30/h2-11H,12H2,1H3,(H2,34,37)(H,36,38).

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

3-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 620.44 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19456957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).