3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N8O5S3 — CID 91322604

About 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91322604) has the molecular formula C20H20N8O5S3 and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91322604
• Molecular Formula: C20H20N8O5S3
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.07
• IUPAC Name: 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCSc1cncc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N=O)c4cccc(N)n4)C3SC2)n1
• InChI: InChI=1S/C20H20N8O5S3/c21-4-5-34-12-6-23-7-13(25-12)36-10-8-35-19-15(18(30)28(19)16(10)20(31)32)26-17(29)14(27-33)9-2-1-3-11(22)24-9/h1-3,6-7,14-15,19H,4-5,8,21H2,(H2,22,24)(H,26,29)(H,31,32)
• InChIKey: BEQXZIXTQJTHRH-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 206.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91322604) is 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCSc1cncc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N=O)c4cccc(N)n4)C3SC2)n1.

What is the InChIKey of 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BEQXZIXTQJTHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O5S3/c21-4-5-34-12-6-23-7-13(25-12)36-10-8-35-19-15(18(30)28(19)16(10)20(31)32)26-17(29)14(27-33)9-2-1-3-11(22)24-9/h1-3,6-7,14-15,19H,4-5,8,21H2,(H2,22,24)(H,26,29)(H,31,32).

What are the key properties of 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.63 g/mol, XLogP of 0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91322604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).