6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H16N2O4S2 — CID 21059822

About 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 21059822) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 21059822
• Molecular Formula: C15H16N2O4S2
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.06
• IUPAC Name: 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNC(=S)c1csc(C2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2)c1
• InChI: InChI=1S/C15H16N2O4S2/c1-6(18)11-9-4-8(12(15(20)21)17(9)14(11)19)10-3-7(5-23-10)13(22)16-2/h3,5-6,9,11,18H,4H2,1-2H3,(H,16,22)(H,20,21)
• InChIKey: STQFXZBLAMZDGF-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 21059822) is 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=S)c1csc(C2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2)c1.

What is the InChIKey of 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is STQFXZBLAMZDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-6(18)11-9-4-8(12(15(20)21)17(9)14(11)19)10-3-7(5-23-10)13(22)16-2/h3,5-6,9,11,18H,4H2,1-2H3,(H,16,22)(H,20,21).

What are the key properties of 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 352.44 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 21059822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).