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

C23H21IN2O4S — CID 14477398

IUPACbenzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
SMILESC=C(CI)C(C(=O)OCc1ccccc1)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C23H21IN2O4S/c1-15(12-24)20(23(28)30-13-16-8-4-2-5-9-16)26-21(27)19-22(26)31-18(25-19)14-29-17-10-6-3-7-11-17/h2-11,19-20,22H,1,12-14H2
InChIKeyVFYBNXWLTWMHCW-UHFFFAOYSA-N
MW548.40 g/mol
LogP3.85
Rot. Bonds9

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

benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (PubChem CID 14477398) has the molecular formula C23H21IN2O4S and a molecular weight of 548.40 g/mol. Its IUPAC name is benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate.

Molecular Properties

Compound Namebenzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
PubChem CID14477398
Molecular FormulaC23H21IN2O4S
Molecular Weight548.40 g/mol
Exact Mass548.03
IUPAC Namebenzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
SMILESC=C(CI)C(C(=O)OCc1ccccc1)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C23H21IN2O4S/c1-15(12-24)20(23(28)30-13-16-8-4-2-5-9-16)26-21(27)19-22(26)31-18(25-19)14-29-17-10-6-3-7-11-17/h2-11,19-20,22H,1,12-14H2
InChIKeyVFYBNXWLTWMHCW-UHFFFAOYSA-N
XLogP3.85
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The IUPAC name of benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (CID 14477398) is benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate.
What is the SMILES notation for benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The canonical SMILES for benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate is C=C(CI)C(C(=O)OCc1ccccc1)N1C(=O)C2N=C(COc3ccccc3)SC21.
What is the InChIKey of benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The InChIKey is VFYBNXWLTWMHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN2O4S/c1-15(12-24)20(23(28)30-13-16-8-4-2-5-9-16)26-21(27)19-22(26)31-18(25-19)14-29-17-10-6-3-7-11-17/h2-11,19-20,22H,1,12-14H2.
What are the key properties of benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate has a molecular weight of 548.40 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(iodomethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate is sourced from PubChem (CID 14477398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).