(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C24H25N3O9S2 — CID 70568123

About (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70568123) has the molecular formula C24H25N3O9S2 and a molecular weight of 563.61 g/mol. Its IUPAC name is (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-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-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70568123
• Molecular Formula: C24H25N3O9S2
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.10
• IUPAC Name: (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: COc1ccc(COC(=O)NC(=O)OCC2(C(=O)O)CS[C@@H]3C(N(C(C)=O)c4cccs4)C(=O)N3C2)cc1
• InChI: InChI=1S/C24H25N3O9S2/c1-14(28)27(17-4-3-9-37-17)18-19(29)26-11-24(21(30)31,13-38-20(18)26)12-36-23(33)25-22(32)35-10-15-5-7-16(34-2)8-6-15/h3-9,18,20H,10-13H2,1-2H3,(H,30,31)(H,25,32,33)/t18?,20-,24?/m1/s1
• InChIKey: MIWYTIMOWAWHJO-RKRRMPDFSA-N
• XLogP: 2.53
• TPSA: 151.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	2.53
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-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-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-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70568123) is (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-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-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-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-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COc1ccc(COC(=O)NC(=O)OCC2(C(=O)O)CS[C@@H]3C(N(C(C)=O)c4cccs4)C(=O)N3C2)cc1.

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

The InChIKey is MIWYTIMOWAWHJO-RKRRMPDFSA-N. The full InChI is InChI=1S/C24H25N3O9S2/c1-14(28)27(17-4-3-9-37-17)18-19(29)26-11-24(21(30)31,13-38-20(18)26)12-36-23(33)25-22(32)35-10-15-5-7-16(34-2)8-6-15/h3-9,18,20H,10-13H2,1-2H3,(H,30,31)(H,25,32,33)/t18?,20-,24?/m1/s1.

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

(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 563.61 g/mol, XLogP of 2.53, 8 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-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70568123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).