3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N3O7S2 — CID 23345396

About 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 23345396) has the molecular formula C21H23N3O7S2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 23345396
• Molecular Formula: C21H23N3O7S2
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.10
• IUPAC Name: 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1(NC(=O)C(N)c2ccc3c(c2)CSC3)C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC21
• InChI: InChI=1S/C21H23N3O7S2/c1-10(25)31-6-14-9-33-20-21(30-2,19(29)24(20)16(14)18(27)28)23-17(26)15(22)11-3-4-12-7-32-8-13(12)5-11/h3-5,15,20H,6-9,22H2,1-2H3,(H,23,26)(H,27,28)
• InChIKey: JQBSAFPAEJDZTC-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	0.71
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 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 23345396) is 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(NC(=O)C(N)c2ccc3c(c2)CSC3)C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC21.

What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JQBSAFPAEJDZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S2/c1-10(25)31-6-14-9-33-20-21(30-2,19(29)24(20)16(14)18(27)28)23-17(26)15(22)11-3-4-12-7-32-8-13(12)5-11/h3-5,15,20H,6-9,22H2,1-2H3,(H,23,26)(H,27,28).

What are the key properties of 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[[2-amino-2-(1,3-dihydro-2-benzothiophen-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 23345396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).