benzhydryl 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About benzhydryl 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 20514893) has the molecular formula C30H26N2O6S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is benzhydryl 3-[(E)-2-acetyloxyethenyl]-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 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	20514893
Molecular Formula	C30H26N2O6S2
Molecular Weight	574.68 g/mol
Exact Mass	574.12
IUPAC Name	benzhydryl 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	CC(=O)O/C=C/C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1
InChI	InChI=1S/C30H26N2O6S2/c1-19(33)37-15-14-22-18-40-29-25(31-24(34)17-23-13-8-16-39-23)28(35)32(29)26(22)30(36)38-27(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-16,25,27,29H,17-18H2,1H3,(H,31,34)/b15-14+
InChIKey	TZEBWSYZHZCBLH-CCEZHUSRSA-N
XLogP	4.35
TPSA	102.01 Å²
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	574.68
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-[(E)-2-acetyloxyethenyl]-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 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 20514893) is benzhydryl 3-[(E)-2-acetyloxyethenyl]-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 3-[(E)-2-acetyloxyethenyl]-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 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)O/C=C/C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1.

What is the InChIKey of benzhydryl 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is TZEBWSYZHZCBLH-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H26N2O6S2/c1-19(33)37-15-14-22-18-40-29-25(31-24(34)17-23-13-8-16-39-23)28(35)32(29)26(22)30(36)38-27(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-16,25,27,29H,17-18H2,1H3,(H,31,34)/b15-14+.

What are the key properties of benzhydryl 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 3-[(E)-2-acetyloxyethenyl]-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 574.68 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[(E)-2-acetyloxyethenyl]-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 20514893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).