(6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H22N4O5S2 — CID 154423273

About (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154423273) has the molecular formula C25H22N4O5S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154423273
• Molecular Formula: C25H22N4O5S2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.10
• IUPAC Name: (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccc(-n2nccc2SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)cc1
• InChI: InChI=1S/C25H22N4O5S2/c1-34-17-9-7-16(8-10-17)29-20(11-12-26-29)36-18-14-35-24-21(23(31)28(24)22(18)25(32)33)27-19(30)13-15-5-3-2-4-6-15/h2-12,21,24H,13-14H2,1H3,(H,27,30)(H,32,33)/t21-,24-/m1/s1
• InChIKey: VIFTXCMQJQLHKJ-ZJSXRUAMSA-N
• XLogP: 2.91
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154423273) is (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(-n2nccc2SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)cc1.

What is the InChIKey of (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VIFTXCMQJQLHKJ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H22N4O5S2/c1-34-17-9-7-16(8-10-17)29-20(11-12-26-29)36-18-14-35-24-21(23(31)28(24)22(18)25(32)33)27-19(30)13-15-5-3-2-4-6-15/h2-12,21,24H,13-14H2,1H3,(H,27,30)(H,32,33)/t21-,24-/m1/s1.

What are the key properties of (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 522.61 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154423273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).