(6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N5O5S4 — CID 70573982

About (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70573982) has the molecular formula C18H19N5O5S4 and a molecular weight of 513.65 g/mol. Its IUPAC name is (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70573982
• Molecular Formula: C18H19N5O5S4
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.03
• IUPAC Name: (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1ncnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)c3cccs3)[C@H]2SC1
• InChI: InChI=1S/C18H19N5O5S4/c1-2-22-18(19-9-20-22)31-7-10-6-30-16-13(15(25)23(16)14(10)17(26)27)21-11(24)8-32(28)12-4-3-5-29-12/h3-5,9,13,16H,2,6-8H2,1H3,(H,21,24)(H,26,27)/t13?,16-,32?/m1/s1
• InChIKey: NARLRONKUBBCLQ-ZIIYNIHOSA-N
• XLogP: 1.00
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70573982) is (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1ncnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)c3cccs3)[C@H]2SC1.

What is the InChIKey of (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NARLRONKUBBCLQ-ZIIYNIHOSA-N. The full InChI is InChI=1S/C18H19N5O5S4/c1-2-22-18(19-9-20-22)31-7-10-6-30-16-13(15(25)23(16)14(10)17(26)27)21-11(24)8-32(28)12-4-3-5-29-12/h3-5,9,13,16H,2,6-8H2,1H3,(H,21,24)(H,26,27)/t13?,16-,32?/m1/s1.

What are the key properties of (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 513.65 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70573982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).