6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C24H29N3O7S — CID 54521739

About 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54521739) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54521739
• Molecular Formula: C24H29N3O7S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.17
• IUPAC Name: 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCOC(=O)C/C(C)=N/C(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H29N3O7S/c1-5-33-16(28)10-12(2)25-17(14-6-7-15-13(11-14)8-9-34-15)20(29)26-18-21(30)27-19(23(31)32)24(3,4)35-22(18)27/h6-7,11,17-19,22H,5,8-10H2,1-4H3,(H,26,29)(H,31,32)/b25-12+
• InChIKey: YQHHKJFTKWBQDJ-BRJLIKDPSA-N
• XLogP: 1.71
• TPSA: 134.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54521739) is 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCOC(=O)C/C(C)=N/C(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc2c(c1)CCO2.

What is the InChIKey of 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is YQHHKJFTKWBQDJ-BRJLIKDPSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-5-33-16(28)10-12(2)25-17(14-6-7-15-13(11-14)8-9-34-15)20(29)26-18-21(30)27-19(23(31)32)24(3,4)35-22(18)27/h6-7,11,17-19,22H,5,8-10H2,1-4H3,(H,26,29)(H,31,32)/b25-12+.

What are the key properties of 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 503.58 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54521739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).