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

C25H22N2O5S — CID 10600130

IUPACbenzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOCC#CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC=O)[C@H]2SC1
InChIInChI=1S/C25H22N2O5S/c1-31-14-8-13-19-15-33-24-20(26-16-28)23(29)27(24)21(19)25(30)32-22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,16,20,22,24H,14-15H2,1H3,(H,26,28)/t20-,24-/m1/s1
InChIKeyGWHPQXQOSQCPNI-HYBUGGRVSA-N
MW462.53 g/mol
LogP2.25
Rot. Bonds7

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

benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10600130) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10600130
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Namebenzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOCC#CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC=O)[C@H]2SC1
InChIInChI=1S/C25H22N2O5S/c1-31-14-8-13-19-15-33-24-20(26-16-28)23(29)27(24)21(19)25(30)32-22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,16,20,22,24H,14-15H2,1H3,(H,26,28)/t20-,24-/m1/s1
InChIKeyGWHPQXQOSQCPNI-HYBUGGRVSA-N
XLogP2.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzhydryl (6R)-3-ethynyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88600753
benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10413449
benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15384987
benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139816032
benzhydryl (6R,7R)-7-acetamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69010787
benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88528724
benzhydryl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10817629
methoxymethylbenzene;methyl (6R,7R)-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142189010
benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131711010
benzhydryl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54235395
benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10896670
benzhydryl (6R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70147912

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10600130) is benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCC#CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC=O)[C@H]2SC1.
What is the InChIKey of benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is GWHPQXQOSQCPNI-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-31-14-8-13-19-15-33-24-20(26-16-28)23(29)27(24)21(19)25(30)32-22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,16,20,22,24H,14-15H2,1H3,(H,26,28)/t20-,24-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10600130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).