benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C29H21N3O3S — CID 101033746

IUPACbenzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESN#C/C=C/C1=CS[C@@H]2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H21N3O3S/c30-16-9-14-22-19-36-28-24(18-23-15-7-8-17-31-23)27(33)32(28)25(22)29(34)35-26(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-15,17-19,25-26,28H/b14-9+,24-18-/t25-,28-/m1/s1
InChIKeyXTMUTBIHZJFUGC-ZKQXUJJZSA-N
MW491.57 g/mol
LogP5.05
Rot. Bonds6

About benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 101033746) has the molecular formula C29H21N3O3S and a molecular weight of 491.57 g/mol. Its IUPAC name is benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID101033746
Molecular FormulaC29H21N3O3S
Molecular Weight491.57 g/mol
Exact Mass491.13
IUPAC Namebenzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESN#C/C=C/C1=CS[C@@H]2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H21N3O3S/c30-16-9-14-22-19-36-28-24(18-23-15-7-8-17-31-23)27(33)32(28)25(22)29(34)35-26(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-15,17-19,25-26,28H/b14-9+,24-18-/t25-,28-/m1/s1
InChIKeyXTMUTBIHZJFUGC-ZKQXUJJZSA-N
XLogP5.05
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 101033746) is benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is N#C/C=C/C1=CS[C@@H]2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is XTMUTBIHZJFUGC-ZKQXUJJZSA-N. The full InChI is InChI=1S/C29H21N3O3S/c30-16-9-14-22-19-36-28-24(18-23-15-7-8-17-31-23)27(33)32(28)25(22)29(34)35-26(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-15,17-19,25-26,28H/b14-9+,24-18-/t25-,28-/m1/s1.
What are the key properties of benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 101033746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).