6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide

C28H21F2N3O5S — CID 19412726

About 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19412726) has the molecular formula C28H21F2N3O5S and a molecular weight of 549.56 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19412726
• Molecular Formula: C28H21F2N3O5S
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.12
• IUPAC Name: 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1cccc(OCc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5ccccc5)c34)o2)c1
• InChI: InChI=1S/C28H21F2N3O5S/c1-36-16-8-5-9-17(12-16)37-14-18-10-11-21(38-18)27(35)33-23-22-19(15-6-3-2-4-7-15)13-20(25(29)30)32-28(22)39-24(23)26(31)34/h2-13,25H,14H2,1H3,(H2,31,34)(H,33,35)
• InChIKey: NABUBWMDTAYPPT-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 116.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19412726) is 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide is COc1cccc(OCc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5ccccc5)c34)o2)c1.

What is the InChIKey of 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is NABUBWMDTAYPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3O5S/c1-36-16-8-5-9-17(12-16)37-14-18-10-11-21(38-18)27(35)33-23-22-19(15-6-3-2-4-7-15)13-20(25(29)30)32-28(22)39-24(23)26(31)34/h2-13,25H,14H2,1H3,(H2,31,34)(H,33,35).

What are the key properties of 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 549.56 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19412726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).