benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C27H24N2O4S2 — CID 152767636

IUPACbenzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS[C@@H]2[C@H](N(C(C)=O)c3cccs3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24N2O4S2/c1-17-16-35-26-23(28(18(2)30)21-14-9-15-34-21)25(31)29(26)22(17)27(32)33-24(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,22-24,26H,1,16H2,2H3/t22-,23-,26-/m1/s1
InChIKeyIHOMUPWUIVQDKW-JQYIIUTOSA-N
MW504.63 g/mol
LogP4.64
Rot. Bonds6

About benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 152767636) has the molecular formula C27H24N2O4S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID152767636
Molecular FormulaC27H24N2O4S2
Molecular Weight504.63 g/mol
Exact Mass504.12
IUPAC Namebenzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS[C@@H]2[C@H](N(C(C)=O)c3cccs3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24N2O4S2/c1-17-16-35-26-23(28(18(2)30)21-14-9-15-34-21)25(31)29(26)22(17)27(32)33-24(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,22-24,26H,1,16H2,2H3/t22-,23-,26-/m1/s1
InChIKeyIHOMUPWUIVQDKW-JQYIIUTOSA-N
XLogP4.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 90999357
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
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 (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
CID 22821816
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-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 88817533
benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 88843256
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
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
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
3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702445
(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 22841349

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of 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) is benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS[C@@H]2[C@H](N(C(C)=O)c3cccs3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is IHOMUPWUIVQDKW-JQYIIUTOSA-N. The full InChI is InChI=1S/C27H24N2O4S2/c1-17-16-35-26-23(28(18(2)30)21-14-9-15-34-21)25(31)29(26)22(17)27(32)33-24(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,22-24,26H,1,16H2,2H3/t22-,23-,26-/m1/s1.
What are the key properties of benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 152767636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).