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

C30H28N4O3S2 — CID 15989837

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

3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide (PubChem CID 15989837) has the molecular formula C30H28N4O3S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide
• PubChem CID: 15989837
• Molecular Formula: C30H28N4O3S2
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.16
• IUPAC Name: 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide
• SMILES: COc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4sccc4C)c3c2N)c1
• InChI: InChI=1S/C30H28N4O3S2/c1-15-9-10-21(17(3)13-15)34-28(35)22-18(4)32-30-24(23(22)26-16(2)11-12-38-26)25(31)27(39-30)29(36)33-19-7-6-8-20(14-19)37-5/h6-14H,31H2,1-5H3,(H,33,36)(H,34,35)
• InChIKey: KDVSTWWGKYTXBI-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide (CID 15989837) is 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide.

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

The canonical SMILES for 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide is COc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4sccc4C)c3c2N)c1.

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

The InChIKey is KDVSTWWGKYTXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3S2/c1-15-9-10-21(17(3)13-15)34-28(35)22-18(4)32-30-24(23(22)26-16(2)11-12-38-26)25(31)27(39-30)29(36)33-19-7-6-8-20(14-19)37-5/h6-14H,31H2,1-5H3,(H,33,36)(H,34,35).

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

3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide has a molecular weight of 556.71 g/mol, XLogP of 7.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 15989837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).