benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate

C29H26N2O3S — CID 14084357

IUPACbenzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(Cc3ccccc3)SC21
InChIInChI=1S/C29H26N2O3S/c1-19(2)25(29(33)34-26(21-14-8-4-9-15-21)22-16-10-5-11-17-22)31-27(32)24-28(31)35-23(30-24)18-20-12-6-3-7-13-20/h3-17,24-26,28H,1,18H2,2H3
InChIKeyKCWXABBAPCXANI-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.19
Rot. Bonds8

About benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate

benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate (PubChem CID 14084357) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate.

Molecular Properties

Compound Namebenzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
PubChem CID14084357
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC Namebenzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(Cc3ccccc3)SC21
InChIInChI=1S/C29H26N2O3S/c1-19(2)25(29(33)34-26(21-14-8-4-9-15-21)22-16-10-5-11-17-22)31-27(32)24-28(31)35-23(30-24)18-20-12-6-3-7-13-20/h3-17,24-26,28H,1,18H2,2H3
InChIKeyKCWXABBAPCXANI-UHFFFAOYSA-N
XLogP5.19
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate?
The IUPAC name of benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate (CID 14084357) is benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate.
What is the SMILES notation for benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate?
The canonical SMILES for benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate is C=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(Cc3ccccc3)SC21.
What is the InChIKey of benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate?
The InChIKey is KCWXABBAPCXANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-19(2)25(29(33)34-26(21-14-8-4-9-15-21)22-16-10-5-11-17-22)31-27(32)24-28(31)35-23(30-24)18-20-12-6-3-7-13-20/h3-17,24-26,28H,1,18H2,2H3.
What are the key properties of benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate?
benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate has a molecular weight of 482.61 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate is sourced from PubChem (CID 14084357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).