3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide

C31H30N4O3S — CID 22431144

About 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide

3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide (PubChem CID 22431144) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide
• PubChem CID: 22431144
• Molecular Formula: C31H30N4O3S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.20
• IUPAC Name: 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide
• SMILES: Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)NCCc4ccccc4)c(N)c3c2-c2ccc(C)o2)c(C)c1
• InChI: InChI=1S/C31H30N4O3S/c1-17-10-12-22(18(2)16-17)35-29(36)24-20(4)34-31-26(25(24)23-13-11-19(3)38-23)27(32)28(39-31)30(37)33-15-14-21-8-6-5-7-9-21/h5-13,16H,14-15,32H2,1-4H3,(H,33,37)(H,35,36)
• InChIKey: FDQFCIZZDNNUCZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 110.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide?

The IUPAC name of 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide (CID 22431144) is 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide.

What is the SMILES notation for 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide?

The canonical SMILES for 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide is Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)NCCc4ccccc4)c(N)c3c2-c2ccc(C)o2)c(C)c1.

What is the InChIKey of 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide?

The InChIKey is FDQFCIZZDNNUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-17-10-12-22(18(2)16-17)35-29(36)24-20(4)34-31-26(25(24)23-13-11-19(3)38-23)27(32)28(39-31)30(37)33-15-14-21-8-6-5-7-9-21/h5-13,16H,14-15,32H2,1-4H3,(H,33,37)(H,35,36).

What are the key properties of 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide?

3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide has a molecular weight of 538.67 g/mol, XLogP of 6.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 22431144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).