benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H21N3O4S2 — CID 54160439

IUPACbenzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCSC(C#N)C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@@H]12
InChIInChI=1S/C24H21N3O4S2/c1-32-18(14-25)21(28)26-19-22(29)27-17(12-13-33-23(19)27)24(30)31-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,18-20,23H,13H2,1H3,(H,26,28)/t18?,19?,23-/m0/s1
InChIKeyOOAIKSRHRDBFKY-XWEVFREBSA-N
MW479.58 g/mol
LogP2.86
Rot. Bonds7

About benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54160439) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54160439
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Namebenzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCSC(C#N)C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@@H]12
InChIInChI=1S/C24H21N3O4S2/c1-32-18(14-25)21(28)26-19-22(29)27-17(12-13-33-23(19)27)24(30)31-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,18-20,23H,13H2,1H3,(H,26,28)/t18?,19?,23-/m0/s1
InChIKeyOOAIKSRHRDBFKY-XWEVFREBSA-N
XLogP2.86
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710488
benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53486295
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042838
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374
(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790283
benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713143
(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790284
benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131712106
benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10417199
benzhydryl (6R,7R)-7-acetamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69010787
benzhydryl (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88671657
benzhydryl (6R)-4-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154502710

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54160439) is benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CSC(C#N)C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@@H]12.
What is the InChIKey of benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is OOAIKSRHRDBFKY-XWEVFREBSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-32-18(14-25)21(28)26-19-22(29)27-17(12-13-33-23(19)27)24(30)31-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,18-20,23H,13H2,1H3,(H,26,28)/t18?,19?,23-/m0/s1.
What are the key properties of benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54160439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).