(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H20N6O8S3 — CID 70602083

About (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70602083) has the molecular formula C24H20N6O8S3 and a molecular weight of 616.66 g/mol. Its IUPAC name is (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70602083
• Molecular Formula: C24H20N6O8S3
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.05
• IUPAC Name: (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccsc3C(=O)Oc3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C24H20N6O8S3/c31-15(8-12-6-7-39-19(12)23(37)38-14-4-2-1-3-5-14)25-17-20(34)30-18(22(35)36)13(10-40-21(17)30)11-41-24-26-27-28-29(24)9-16(32)33/h1-7,17,21H,8-11H2,(H,25,31)(H,32,33)(H,35,36)/t17?,21-/m1/s1
• InChIKey: AMQUMXHKOPGIJF-FBLFFUNLSA-N
• XLogP: 1.11
• TPSA: 193.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70602083) is (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccsc3C(=O)Oc3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AMQUMXHKOPGIJF-FBLFFUNLSA-N. The full InChI is InChI=1S/C24H20N6O8S3/c31-15(8-12-6-7-39-19(12)23(37)38-14-4-2-1-3-5-14)25-17-20(34)30-18(22(35)36)13(10-40-21(17)30)11-41-24-26-27-28-29(24)9-16(32)33/h1-7,17,21H,8-11H2,(H,25,31)(H,32,33)(H,35,36)/t17?,21-/m1/s1.

What are the key properties of (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 616.66 g/mol, XLogP of 1.11, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-phenoxycarbonylthiophen-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70602083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).