benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H22N2O3S — CID 53394822

IUPACbenzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)C2SC1
InChIInChI=1S/C23H22N2O3S/c1-2-9-17-14-29-22-18(24)21(26)25(22)19(17)23(27)28-20(15-10-5-3-6-11-15)16-12-7-4-8-13-16/h2-13,18,20,22H,14,24H2,1H3
InChIKeyKGHADALWBFAJHM-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.39
Rot. Bonds5

About benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 53394822) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID53394822
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Namebenzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)C2SC1
InChIInChI=1S/C23H22N2O3S/c1-2-9-17-14-29-22-18(24)21(26)25(22)19(17)23(27)28-20(15-10-5-3-6-11-15)16-12-7-4-8-13-16/h2-13,18,20,22H,14,24H2,1H3
InChIKeyKGHADALWBFAJHM-UHFFFAOYSA-N
XLogP3.39
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6S)-7-amino-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70445681
benzhydryl (6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86317153
benzhydryl (6S,7R)-7-amino-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54478388
benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67865487
benzhydryl (6R)-7-amino-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70388221
benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131714377
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl 7-amino-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12807641
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,7R)-7-amino-3-[(E)-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67923921
benzhydryl (6S)-7-amino-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54118424

Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 53394822) is benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)C2SC1.
What is the InChIKey of benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is KGHADALWBFAJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-2-9-17-14-29-22-18(24)21(26)25(22)19(17)23(27)28-20(15-10-5-3-6-11-15)16-12-7-4-8-13-16/h2-13,18,20,22H,14,24H2,1H3.
What are the key properties of benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 53394822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).