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

C30H24F3N3O4S — CID 19450979

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

3-[[5-[(3,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19450979) has the molecular formula C30H24F3N3O4S and a molecular weight of 579.60 g/mol. Its IUPAC name is 3-[[5-[(3,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(3,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19450979
• Molecular Formula: C30H24F3N3O4S
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.14
• IUPAC Name: 3-[[5-[(3,4-dimethylphenoxy)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(C)c(C)c5)o4)c23)cc1
• InChI: InChI=1S/C30H24F3N3O4S/c1-15-4-7-18(8-5-15)21-13-23(30(31,32)33)35-29-24(21)25(26(41-29)27(34)37)36-28(38)22-11-10-20(40-22)14-39-19-9-6-16(2)17(3)12-19/h4-13H,14H2,1-3H3,(H2,34,37)(H,36,38)
• InChIKey: ZUSVDKIOSLKHNB-UHFFFAOYSA-N
• XLogP: 7.43
• 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	579.60
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[(3,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19450979) is 3-[[5-[(3,4-dimethylphenoxy)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-[(3,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[5-[(3,4-dimethylphenoxy)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(C)c(C)c5)o4)c23)cc1.

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

The InChIKey is ZUSVDKIOSLKHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O4S/c1-15-4-7-18(8-5-15)21-13-23(30(31,32)33)35-29-24(21)25(26(41-29)27(34)37)36-28(38)22-11-10-20(40-22)14-39-19-9-6-16(2)17(3)12-19/h4-13H,14H2,1-3H3,(H2,34,37)(H,36,38).

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

3-[[5-[(3,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 579.60 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(3,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19450979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).