2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid

C16H17NO6S — CID 97488737

About 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid

2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid (PubChem CID 97488737) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
• PubChem CID: 97488737
• Molecular Formula: C16H17NO6S
• Molecular Weight: 351.38 g/mol
• Exact Mass: 351.08
• IUPAC Name: 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
• SMILES: COC(=O)C[C@H](c1ccsc1)c1c(O)cc(C)n(CC(=O)O)c1=O
• InChI: InChI=1S/C16H17NO6S/c1-9-5-12(18)15(16(22)17(9)7-13(19)20)11(6-14(21)23-2)10-3-4-24-8-10/h3-5,8,11,18H,6-7H2,1-2H3,(H,19,20)/t11-/m1/s1
• InChIKey: VZAHWQPSDCOCHQ-LLVKDONJSA-N
• XLogP: 1.70
• TPSA: 105.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.38
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid?

The IUPAC name of 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid (CID 97488737) is 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid is COC(=O)C[C@H](c1ccsc1)c1c(O)cc(C)n(CC(=O)O)c1=O.

What is the InChIKey of 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid?

The InChIKey is VZAHWQPSDCOCHQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-9-5-12(18)15(16(22)17(9)7-13(19)20)11(6-14(21)23-2)10-3-4-24-8-10/h3-5,8,11,18H,6-7H2,1-2H3,(H,19,20)/t11-/m1/s1.

What are the key properties of 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid?

2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 351.38 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 97488737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).