(7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19N3O7S2 — CID 22797863

About (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22797863) has the molecular formula C17H19N3O7S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22797863
• Molecular Formula: C17H19N3O7S2
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.07
• IUPAC Name: (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)C(N)c2cccs2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC21
• InChI: InChI=1S/C17H19N3O7S2/c1-8(21)27-6-9-7-29-16-17(26-2,15(25)20(16)12(9)14(23)24)19-13(22)11(18)10-4-3-5-28-10/h3-5,11,16H,6-7,18H2,1-2H3,(H,19,22)(H,23,24)/t11?,16?,17-/m0/s1
• InChIKey: GXXQZKBZPQSFJD-XCKKERBNSA-N
• XLogP: 0.02
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22797863) is (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(N)c2cccs2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC21.

What is the InChIKey of (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GXXQZKBZPQSFJD-XCKKERBNSA-N. The full InChI is InChI=1S/C17H19N3O7S2/c1-8(21)27-6-9-7-29-16-17(26-2,15(25)20(16)12(9)14(23)24)19-13(22)11(18)10-4-3-5-28-10/h3-5,11,16H,6-7,18H2,1-2H3,(H,19,22)(H,23,24)/t11?,16?,17-/m0/s1.

What are the key properties of (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22797863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).