(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H20N6O5S4 — CID 88769631

About (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88769631) has the molecular formula C17H20N6O5S4 and a molecular weight of 516.65 g/mol. Its IUPAC name is (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88769631
• Molecular Formula: C17H20N6O5S4
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.04
• IUPAC Name: (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N(C(C)=O)S(=O)c3cccs3)C(=O)N2C1
• InChI: InChI=1S/C17H20N6O5S4/c1-3-10(31-16-18-20-21-19-16)17(15(26)27)7-22-13(25)12(14(22)30-8-17)23(9(2)24)32(28)11-5-4-6-29-11/h4-6,10,12,14H,3,7-8H2,1-2H3,(H,26,27)(H,18,19,20,21)/t10?,12?,14-,17?,32?/m1/s1
• InChIKey: GWFBYFIQHXIKQM-BFWAKYHOSA-N
• XLogP: 1.06
• TPSA: 149.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88769631) is (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N(C(C)=O)S(=O)c3cccs3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is GWFBYFIQHXIKQM-BFWAKYHOSA-N. The full InChI is InChI=1S/C17H20N6O5S4/c1-3-10(31-16-18-20-21-19-16)17(15(26)27)7-22-13(25)12(14(22)30-8-17)23(9(2)24)32(28)11-5-4-6-29-11/h4-6,10,12,14H,3,7-8H2,1-2H3,(H,26,27)(H,18,19,20,21)/t10?,12?,14-,17?,32?/m1/s1.

What are the key properties of (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 516.65 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88769631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).