3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C29H25F2N3O5S — CID 19452601

About 3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19452601) has the molecular formula C29H25F2N3O5S and a molecular weight of 565.60 g/mol. Its IUPAC name is 3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19452601
• Molecular Formula: C29H25F2N3O5S
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.15
• IUPAC Name: 3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5ccco5)c34)o2)cc1
• InChI: InChI=1S/C29H25F2N3O5S/c1-29(2,3)15-6-8-16(9-7-15)38-14-17-10-11-21(39-17)27(36)34-23-22-18(20-5-4-12-37-20)13-19(25(30)31)33-28(22)40-24(23)26(32)35/h4-13,25H,14H2,1-3H3,(H2,32,35)(H,34,36)
• InChIKey: ZKHZWHXDRAPKAL-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 120.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19452601) is 3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5ccco5)c34)o2)cc1.

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

The InChIKey is ZKHZWHXDRAPKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O5S/c1-29(2,3)15-6-8-16(9-7-15)38-14-17-10-11-21(39-17)27(36)34-23-22-18(20-5-4-12-37-20)13-19(25(30)31)33-28(22)40-24(23)26(32)35/h4-13,25H,14H2,1-3H3,(H2,32,35)(H,34,36).

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

3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19452601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).