(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-(1,3-thiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H17N3O5S5 — CID 70575466

About (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-(1,3-thiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-(1,3-thiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70575466) has the molecular formula C17H17N3O5S5 and a molecular weight of 503.67 g/mol. Its IUPAC name is (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-(1,3-thiazol-5-ylsulfanylmethyl)-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-(1,3-thiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70575466
• Molecular Formula: C17H17N3O5S5
• Molecular Weight: 503.67 g/mol
• Exact Mass: 502.98
• IUPAC Name: (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-(1,3-thiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(=O)N(C1C(=O)N2CC(CSc3cncs3)(C(=O)O)CS[C@H]12)S(=O)c1cccs1
• InChI: InChI=1S/C17H17N3O5S5/c1-10(21)20(30(25)12-3-2-4-26-12)13-14(22)19-6-17(16(23)24,8-28-15(13)19)7-27-11-5-18-9-29-11/h2-5,9,13,15H,6-8H2,1H3,(H,23,24)/t13?,15-,17?,30?/m1/s1
• InChIKey: DSXWMSDORNNPPA-USESQNIISA-N
• XLogP: 2.22
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-(1,3-thiazol-5-ylsulfanylmethyl)-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-(1,3-thiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70575466) is (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-(1,3-thiazol-5-ylsulfanylmethyl)-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-(1,3-thiazol-5-ylsulfanylmethyl)-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-(1,3-thiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)N(C1C(=O)N2CC(CSc3cncs3)(C(=O)O)CS[C@H]12)S(=O)c1cccs1.

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

The InChIKey is DSXWMSDORNNPPA-USESQNIISA-N. The full InChI is InChI=1S/C17H17N3O5S5/c1-10(21)20(30(25)12-3-2-4-26-12)13-14(22)19-6-17(16(23)24,8-28-15(13)19)7-27-11-5-18-9-29-11/h2-5,9,13,15H,6-8H2,1H3,(H,23,24)/t13?,15-,17?,30?/m1/s1.

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

(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-(1,3-thiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 503.67 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-(1,3-thiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70575466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).