[(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate

C19H22N2O7S — CID 70429821

IUPAC[(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate
SMILESCOc1ccc(CNC(=O)C2C(OC(C)=O)=CS[C@@H]3[C@@H](OC)C(=O)N23)c(OC)c1
InChIInChI=1S/C19H22N2O7S/c1-10(22)28-14-9-29-19-16(27-4)18(24)21(19)15(14)17(23)20-8-11-5-6-12(25-2)7-13(11)26-3/h5-7,9,15-16,19H,8H2,1-4H3,(H,20,23)/t15?,16-,19+/m0/s1
InChIKeyQFGLFKJYCQUSBM-UDGGGLCFSA-N
MW422.46 g/mol
LogP1.02
Rot. Bonds7

About [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate

[(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate (PubChem CID 70429821) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate.

Molecular Properties

Compound Name[(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate
PubChem CID70429821
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name[(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate
SMILESCOc1ccc(CNC(=O)C2C(OC(C)=O)=CS[C@@H]3[C@@H](OC)C(=O)N23)c(OC)c1
InChIInChI=1S/C19H22N2O7S/c1-10(22)28-14-9-29-19-16(27-4)18(24)21(19)15(14)17(23)20-8-11-5-6-12(25-2)7-13(11)26-3/h5-7,9,15-16,19H,8H2,1-4H3,(H,20,23)/t15?,16-,19+/m0/s1
InChIKeyQFGLFKJYCQUSBM-UDGGGLCFSA-N
XLogP1.02
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate with MolForge

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Related Compounds

(6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
CID 70392678
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
[2-(hydrazinylmethyl)-5-methoxyphenyl] acetate
CID 67761426
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46347353
N-[(2,4-dimethoxyphenyl)methyl]-5-oxohexanamide
CID 71443665
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
N-[(2,4-dimethoxyphenyl)methyl]thiomorpholine-3-carboxamide
CID 82916253
N-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-methylpyrazolidine-3-carboxamide
CID 134128095
N-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 63362624
1-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46586700
N-[(2,4-dimethoxyphenyl)methyl]-2-(methylamino)acetamide
CID 55190564

Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate?
The IUPAC name of [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate (CID 70429821) is [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate.
What is the SMILES notation for [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate?
The canonical SMILES for [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate is COc1ccc(CNC(=O)C2C(OC(C)=O)=CS[C@@H]3[C@@H](OC)C(=O)N23)c(OC)c1.
What is the InChIKey of [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate?
The InChIKey is QFGLFKJYCQUSBM-UDGGGLCFSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-10(22)28-14-9-29-19-16(27-4)18(24)21(19)15(14)17(23)20-8-11-5-6-12(25-2)7-13(11)26-3/h5-7,9,15-16,19H,8H2,1-4H3,(H,20,23)/t15?,16-,19+/m0/s1.
What are the key properties of [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate?
[(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate has a molecular weight of 422.46 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl] acetate is sourced from PubChem (CID 70429821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).