(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C25H25N5O6S3 — CID 70616468

About (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70616468) has the molecular formula C25H25N5O6S3 and a molecular weight of 587.71 g/mol. Its IUPAC name is (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70616468
• Molecular Formula: C25H25N5O6S3
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.10
• IUPAC Name: (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(=O)N(c1cccs1)C1C(=O)N2CC(CSc3nnc(CCC(=O)O)n3-c3ccccc3)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C25H25N5O6S3/c1-15(31)29(18-8-5-11-37-18)20-21(34)28-12-25(23(35)36,13-38-22(20)28)14-39-24-27-26-17(9-10-19(32)33)30(24)16-6-3-2-4-7-16/h2-8,11,20,22H,9-10,12-14H2,1H3,(H,32,33)(H,35,36)/t20?,22-,25?/m1/s1
• InChIKey: BVYQVPQBWQTELO-YAQMXYOYSA-N
• XLogP: 2.85
• TPSA: 145.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70616468) is (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)N(c1cccs1)C1C(=O)N2CC(CSc3nnc(CCC(=O)O)n3-c3ccccc3)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is BVYQVPQBWQTELO-YAQMXYOYSA-N. The full InChI is InChI=1S/C25H25N5O6S3/c1-15(31)29(18-8-5-11-37-18)20-21(34)28-12-25(23(35)36,13-38-22(20)28)14-39-24-27-26-17(9-10-19(32)33)30(24)16-6-3-2-4-7-16/h2-8,11,20,22H,9-10,12-14H2,1H3,(H,32,33)(H,35,36)/t20?,22-,25?/m1/s1.

What are the key properties of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 587.71 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70616468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).