4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

C27H22BrN4O5S+ — CID 53296554

About 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53296554) has the molecular formula C27H22BrN4O5S+ and a molecular weight of 594.47 g/mol. Its IUPAC name is 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

• Compound Name: 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
• PubChem CID: 53296554
• Molecular Formula: C27H22BrN4O5S+
• Molecular Weight: 594.47 g/mol
• Exact Mass: 593.05
• IUPAC Name: 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
• SMILES: COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)c2sc3nc(C)c(CC(=O)c4ccc(Br)cc4)c(C)c3c2N)cc1
• InChI: InChI=1S/C27H21BrN4O5S/c1-13-19(12-20(33)15-4-6-16(28)7-5-15)14(2)30-26-21(13)22(29)25(38-26)24(34)23-27(35)37-31-32(23)17-8-10-18(36-3)11-9-17/h4-11H,12H2,1-3H3,(H2-,29,31,34,35)/p+1
• InChIKey: ZOAIXZHHOJCZDO-UHFFFAOYSA-O
• XLogP: 4.48
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.47
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?

The IUPAC name of 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 53296554) is 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

What is the SMILES notation for 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?

The canonical SMILES for 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)c2sc3nc(C)c(CC(=O)c4ccc(Br)cc4)c(C)c3c2N)cc1.

What is the InChIKey of 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?

The InChIKey is ZOAIXZHHOJCZDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21BrN4O5S/c1-13-19(12-20(33)15-4-6-16(28)7-5-15)14(2)30-26-21(13)22(29)25(38-26)24(34)23-27(35)37-31-32(23)17-8-10-18(36-3)11-9-17/h4-11H,12H2,1-3H3,(H2-,29,31,34,35)/p+1.

What are the key properties of 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?

4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 594.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53296554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).