2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H30N2O6S — CID 21059719

IUPAC2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(C(=S)N(C)C)cc3)CC12
InChIInChI=1S/C24H30N2O6S/c1-13(27)18-17-11-16(14-7-9-15(10-8-14)21(33)25(5)6)19(26(17)20(18)28)22(29)31-12-32-23(30)24(2,3)4/h7-10,13,17-18,27H,11-12H2,1-6H3
InChIKeySQFNDFOXMXICNZ-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.34
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 21059719) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID21059719
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(C(=S)N(C)C)cc3)CC12
InChIInChI=1S/C24H30N2O6S/c1-13(27)18-17-11-16(14-7-9-15(10-8-14)21(33)25(5)6)19(26(17)20(18)28)22(29)31-12-32-23(30)24(2,3)4/h7-10,13,17-18,27H,11-12H2,1-6H3
InChIKeySQFNDFOXMXICNZ-UHFFFAOYSA-N
XLogP2.34
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059711
2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10276345
sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159244516
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18451722
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844363
2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059726
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844465
2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059736
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844245
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844562
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58714252
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844460

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 21059719) is 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(C(=S)N(C)C)cc3)CC12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SQFNDFOXMXICNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-13(27)18-17-11-16(14-7-9-15(10-8-14)21(33)25(5)6)19(26(17)20(18)28)22(29)31-12-32-23(30)24(2,3)4/h7-10,13,17-18,27H,11-12H2,1-6H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 21059719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).