tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H24N6O5S4 — CID 131711647

About tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131711647) has the molecular formula C20H24N6O5S4 and a molecular weight of 556.72 g/mol. Its IUPAC name is tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131711647
• Molecular Formula: C20H24N6O5S4
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.07
• IUPAC Name: tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(Sc1nn[nH]n1)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)CS(=O)c3cccs3)[C@H]2SC1
• InChI: InChI=1S/C20H24N6O5S4/c1-10(34-19-22-24-25-23-19)11-8-33-17-14(21-12(27)9-35(30)13-6-5-7-32-13)16(28)26(17)15(11)18(29)31-20(2,3)4/h5-7,10,14,17H,8-9H2,1-4H3,(H,21,27)(H,22,23,24,25)/t10?,14?,17-,35?/m1/s1
• InChIKey: OOFSGTJEESZDGK-AZJATSAWSA-N
• XLogP: 1.55
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131711647) is tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(Sc1nn[nH]n1)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)CS(=O)c3cccs3)[C@H]2SC1.

What is the InChIKey of tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OOFSGTJEESZDGK-AZJATSAWSA-N. The full InChI is InChI=1S/C20H24N6O5S4/c1-10(34-19-22-24-25-23-19)11-8-33-17-14(21-12(27)9-35(30)13-6-5-7-32-13)16(28)26(17)15(11)18(29)31-20(2,3)4/h5-7,10,14,17H,8-9H2,1-4H3,(H,21,27)(H,22,23,24,25)/t10?,14?,17-,35?/m1/s1.

What are the key properties of tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 556.72 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131711647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).