benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H25FN2O6S2 — CID 57041500

About benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57041500) has the molecular formula C29H25FN2O6S2 and a molecular weight of 580.66 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57041500
• Molecular Formula: C29H25FN2O6S2
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.11
• IUPAC Name: benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OC(F)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1
• InChI: InChI=1S/C29H25FN2O6S2/c1-17(33)37-26(30)21-16-40-28-23(31-22(34)15-20-13-8-14-39-20)27(35)32(28)24(21)29(36)38-25(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,23,25-26,28H,15-16H2,1H3,(H,31,34)/t23-,26?,28+/m1/s1
• InChIKey: IDZQLCIYQVTCPD-ZRNCVZAUSA-N
• XLogP: 4.14
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57041500) is benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC(F)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IDZQLCIYQVTCPD-ZRNCVZAUSA-N. The full InChI is InChI=1S/C29H25FN2O6S2/c1-17(33)37-26(30)21-16-40-28-23(31-22(34)15-20-13-8-14-39-20)27(35)32(28)24(21)29(36)38-25(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,23,25-26,28H,15-16H2,1H3,(H,31,34)/t23-,26?,28+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-[acetyloxy(fluoro)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57041500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).