[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C19H22N2O7S — CID 14760261

IUPAC[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCOC1C(=O)N2C(C(=O)N(C)Cc3ccccc3)=C(COC(C)=O)CS(=O)(=O)C12
InChIInChI=1S/C19H22N2O7S/c1-12(22)28-10-14-11-29(25,26)19-16(27-3)18(24)21(19)15(14)17(23)20(2)9-13-7-5-4-6-8-13/h4-8,16,19H,9-11H2,1-3H3
InChIKeyIOESOVUDYWYGIW-UHFFFAOYSA-N
MW422.46 g/mol
LogP0.07
Rot. Bonds6

About [2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 14760261) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is [2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID14760261
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCOC1C(=O)N2C(C(=O)N(C)Cc3ccccc3)=C(COC(C)=O)CS(=O)(=O)C12
InChIInChI=1S/C19H22N2O7S/c1-12(22)28-10-14-11-29(25,26)19-16(27-3)18(24)21(19)15(14)17(23)20(2)9-13-7-5-4-6-8-13/h4-8,16,19H,9-11H2,1-3H3
InChIKeyIOESOVUDYWYGIW-UHFFFAOYSA-N
XLogP0.07
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 14760261) is [2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is COC1C(=O)N2C(C(=O)N(C)Cc3ccccc3)=C(COC(C)=O)CS(=O)(=O)C12.
What is the InChIKey of [2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is IOESOVUDYWYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-12(22)28-10-14-11-29(25,26)19-16(27-3)18(24)21(19)15(14)17(23)20(2)9-13-7-5-4-6-8-13/h4-8,16,19H,9-11H2,1-3H3.
What are the key properties of [2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 422.46 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 14760261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).