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

C28H18ClF4N3O4S — CID 19459378

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

3-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19459378) has the molecular formula C28H18ClF4N3O4S and a molecular weight of 603.98 g/mol. Its IUPAC name is 3-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19459378
• Molecular Formula: C28H18ClF4N3O4S
• Molecular Weight: 603.98 g/mol
• Exact Mass: 603.06
• IUPAC Name: 3-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cccc(Cl)c1OCc1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccc(F)cc4)c23)o1
• InChI: InChI=1S/C28H18ClF4N3O4S/c1-13-3-2-4-18(29)23(13)39-12-16-9-10-19(40-16)26(38)36-22-21-17(14-5-7-15(30)8-6-14)11-20(28(31,32)33)35-27(21)41-24(22)25(34)37/h2-11H,12H2,1H3,(H2,34,37)(H,36,38)
• InChIKey: HKHKVIZBXHWMTN-UHFFFAOYSA-N
• XLogP: 7.61
• 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	603.98
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19459378) is 3-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cccc(Cl)c1OCc1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccc(F)cc4)c23)o1.

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

The InChIKey is HKHKVIZBXHWMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF4N3O4S/c1-13-3-2-4-18(29)23(13)39-12-16-9-10-19(40-16)26(38)36-22-21-17(14-5-7-15(30)8-6-14)11-20(28(31,32)33)35-27(21)41-24(22)25(34)37/h2-11H,12H2,1H3,(H2,34,37)(H,36,38).

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

3-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 603.98 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19459378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).