2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H23N7O4S2 — CID 22826468

About 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22826468) has the molecular formula C16H23N7O4S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22826468
• Molecular Formula: C16H23N7O4S2
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.13
• IUPAC Name: 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)COC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2C(N)C(=O)N12
• InChI: InChI=1S/C16H23N7O4S2/c1-9(24)6-27-15(26)12-10(7-28-14-11(17)13(25)23(12)14)8-29-16-18-19-20-22(16)5-4-21(2)3/h11,14H,4-8,17H2,1-3H3/t11?,14-/m0/s1
• InChIKey: BDENTYVZMPSCCX-IAXJKZSUSA-N
• XLogP: -1.04
• TPSA: 136.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22826468) is 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)COC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2C(N)C(=O)N12.

What is the InChIKey of 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BDENTYVZMPSCCX-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H23N7O4S2/c1-9(24)6-27-15(26)12-10(7-28-14-11(17)13(25)23(12)14)8-29-16-18-19-20-22(16)5-4-21(2)3/h11,14H,4-8,17H2,1-3H3/t11?,14-/m0/s1.

What are the key properties of 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 441.54 g/mol, XLogP of -1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22826468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).