(6S)-3-[(4,5-diethyl-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

C20H23N5O5S4 — CID 54421584

About (6S)-3-[(4,5-diethyl-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

(6S)-3-[(4,5-diethyl-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 54421584) has the molecular formula C20H23N5O5S4 and a molecular weight of 541.70 g/mol. Its IUPAC name is (6S)-3-[(4,5-diethyl-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: (6S)-3-[(4,5-diethyl-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: 54421584
• Molecular Formula: C20H23N5O5S4
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.06
• IUPAC Name: (6S)-3-[(4,5-diethyl-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: CCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4cccs4)[C@@H]3SC2)n1CC
• InChI: InChI=1S/C20H23N5O5S4/c1-3-12-22-23-20(24(12)4-2)33-9-11-8-32-18-15(17(27)25(18)16(11)19(28)29)21-13(26)10-34(30)14-6-5-7-31-14/h5-7,15,18H,3-4,8-10H2,1-2H3,(H,21,26)(H,28,29)/t15?,18-,34?/m0/s1
• InChIKey: WBEVRSINMVFSAD-BKPDNAFFSA-N
• XLogP: 1.56
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(4,5-diethyl-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 (6S)-3-[(4,5-diethyl-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 54421584) is (6S)-3-[(4,5-diethyl-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 (6S)-3-[(4,5-diethyl-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 (6S)-3-[(4,5-diethyl-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 CCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4cccs4)[C@@H]3SC2)n1CC.

What is the InChIKey of (6S)-3-[(4,5-diethyl-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 WBEVRSINMVFSAD-BKPDNAFFSA-N. The full InChI is InChI=1S/C20H23N5O5S4/c1-3-12-22-23-20(24(12)4-2)33-9-11-8-32-18-15(17(27)25(18)16(11)19(28)29)21-13(26)10-34(30)14-6-5-7-31-14/h5-7,15,18H,3-4,8-10H2,1-2H3,(H,21,26)(H,28,29)/t15?,18-,34?/m0/s1.

What are the key properties of (6S)-3-[(4,5-diethyl-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?

(6S)-3-[(4,5-diethyl-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 541.70 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(4,5-diethyl-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 54421584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).