2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate

C30H28N2O6S — CID 70375415

IUPAC2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N(C(C)=O)c3cccs3)[C@H]2CC1
InChIInChI=1S/C30H28N2O6S/c1-3-37-29(35)22-16-17-23-26(31(19(2)33)24-15-10-18-39-24)28(34)32(23)25(22)30(36)38-27(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-15,18,23,26-27H,3,16-17H2,1-2H3/t23-,26+/m1/s1
InChIKeyDKYOYUHIUUKYKW-BVAGGSTKSA-N
MW544.63 g/mol
LogP4.62
Rot. Bonds8

About 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate

2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (PubChem CID 70375415) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
PubChem CID70375415
Molecular FormulaC30H28N2O6S
Molecular Weight544.63 g/mol
Exact Mass544.17
IUPAC Name2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N(C(C)=O)c3cccs3)[C@H]2CC1
InChIInChI=1S/C30H28N2O6S/c1-3-37-29(35)22-16-17-23-26(31(19(2)33)24-15-10-18-39-24)28(34)32(23)25(22)30(36)38-27(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-15,18,23,26-27H,3,16-17H2,1-2H3/t23-,26+/m1/s1
InChIKeyDKYOYUHIUUKYKW-BVAGGSTKSA-N
XLogP4.62
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate with MolForge

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Related Compounds

benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70485941
benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 152767636
2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 131710156
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617230
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617444
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88683829
2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54229712
benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88683638
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88843515
benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70396603
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617674

Frequently Asked Questions

What is the IUPAC name of 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (CID 70375415) is 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N(C(C)=O)c3cccs3)[C@H]2CC1.
What is the InChIKey of 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The InChIKey is DKYOYUHIUUKYKW-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-3-37-29(35)22-16-17-23-26(31(19(2)33)24-15-10-18-39-24)28(34)32(23)25(22)30(36)38-27(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-15,18,23,26-27H,3,16-17H2,1-2H3/t23-,26+/m1/s1.
What are the key properties of 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate has a molecular weight of 544.63 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 70375415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).