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

C29H22F3N3O4S — CID 19467379

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

3-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19467379) has the molecular formula C29H22F3N3O4S and a molecular weight of 565.57 g/mol. Its IUPAC name is 3-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19467379
• Molecular Formula: C29H22F3N3O4S
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.13
• IUPAC Name: 3-[[5-[(3-methylphenoxy)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(COc5cccc(C)c5)o4)c23)cc1
• InChI: InChI=1S/C29H22F3N3O4S/c1-15-6-8-17(9-7-15)20-13-22(29(30,31)32)34-28-23(20)24(25(40-28)26(33)36)35-27(37)21-11-10-19(39-21)14-38-18-5-3-4-16(2)12-18/h3-13H,14H2,1-2H3,(H2,33,36)(H,35,37)
• InChIKey: KEZZLGXFJRPBOJ-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 107.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19467379) is 3-[[5-[(3-methylphenoxy)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-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[5-[(3-methylphenoxy)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(COc5cccc(C)c5)o4)c23)cc1.

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

The InChIKey is KEZZLGXFJRPBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O4S/c1-15-6-8-17(9-7-15)20-13-22(29(30,31)32)34-28-23(20)24(25(40-28)26(33)36)35-27(37)21-11-10-19(39-21)14-38-18-5-3-4-16(2)12-18/h3-13H,14H2,1-2H3,(H2,33,36)(H,35,37).

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

3-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 565.57 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19467379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).