benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H21N3O3S2 — CID 131710488

IUPACbenzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN#CCCC(=S)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@H]12
InChIInChI=1S/C24H21N3O3S2/c25-14-7-12-19(31)26-20-22(28)27-18(13-15-32-23(20)27)24(29)30-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13,20-21,23H,7,12,15H2,(H,26,31)/t20?,23-/m1/s1
InChIKeyUQRSBMBHGRYMMA-GWQXNCQPSA-N
MW463.58 g/mol
LogP3.71
Rot. Bonds7

About benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131710488) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131710488
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC Namebenzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN#CCCC(=S)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@H]12
InChIInChI=1S/C24H21N3O3S2/c25-14-7-12-19(31)26-20-22(28)27-18(13-15-32-23(20)27)24(29)30-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13,20-21,23H,7,12,15H2,(H,26,31)/t20?,23-/m1/s1
InChIKeyUQRSBMBHGRYMMA-GWQXNCQPSA-N
XLogP3.71
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54160439
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
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 (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 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 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139641062
(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88644021
benzhydryl (6R)-4-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154502710
benzhydryl (6R)-4-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70616664

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131710488) is benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N#CCCC(=S)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@H]12.
What is the InChIKey of benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UQRSBMBHGRYMMA-GWQXNCQPSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c25-14-7-12-19(31)26-20-22(28)27-18(13-15-32-23(20)27)24(29)30-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13,20-21,23H,7,12,15H2,(H,26,31)/t20?,23-/m1/s1.
What are the key properties of benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131710488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).