5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C20H15N3O5S2 — CID 135434436

About 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid

5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434436) has the molecular formula C20H15N3O5S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
• PubChem CID: 135434436
• Molecular Formula: C20H15N3O5S2
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.05
• IUPAC Name: 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
• SMILES: Cc1c(CC(=O)Nc2ccsc2-c2nc(C(=O)O)c(O)c(=O)[nH]2)sc2ccccc12
• InChI: InChI=1S/C20H15N3O5S2/c1-9-10-4-2-3-5-12(10)30-13(9)8-14(24)21-11-6-7-29-17(11)18-22-15(20(27)28)16(25)19(26)23-18/h2-7,25H,8H2,1H3,(H,21,24)(H,27,28)(H,22,23,26)
• InChIKey: JZMXPAKVWDKIMY-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 132.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?

The IUPAC name of 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434436) is 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

What is the SMILES notation for 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?

The canonical SMILES for 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is Cc1c(CC(=O)Nc2ccsc2-c2nc(C(=O)O)c(O)c(=O)[nH]2)sc2ccccc12.

What is the InChIKey of 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?

The InChIKey is JZMXPAKVWDKIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S2/c1-9-10-4-2-3-5-12(10)30-13(9)8-14(24)21-11-6-7-29-17(11)18-22-15(20(27)28)16(25)19(26)23-18/h2-7,25H,8H2,1H3,(H,21,24)(H,27,28)(H,22,23,26).

What are the key properties of 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?

5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).