3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C23H20BrN3O3S — CID 162421469

About 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 162421469) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 162421469
• Molecular Formula: C23H20BrN3O3S
• Molecular Weight: 498.40 g/mol
• Exact Mass: 497.04
• IUPAC Name: 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1ccc(C(O)c2cc3c(N)c(C(=O)Nc4ccc(Br)cc4)sc3nc2C)cc1
• InChI: InChI=1S/C23H20BrN3O3S/c1-12-17(20(28)13-3-9-16(30-2)10-4-13)11-18-19(25)21(31-23(18)26-12)22(29)27-15-7-5-14(24)6-8-15/h3-11,20,28H,25H2,1-2H3,(H,27,29)
• InChIKey: UODFIOKHGXGLDA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 97.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.40
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 162421469) is 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is COc1ccc(C(O)c2cc3c(N)c(C(=O)Nc4ccc(Br)cc4)sc3nc2C)cc1.

What is the InChIKey of 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is UODFIOKHGXGLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-12-17(20(28)13-3-9-16(30-2)10-4-13)11-18-19(25)21(31-23(18)26-12)22(29)27-15-7-5-14(24)6-8-15/h3-11,20,28H,25H2,1-2H3,(H,27,29).

What are the key properties of 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 498.40 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-(4-bromophenyl)-5-[hydroxy-(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 162421469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).