(6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C18H18ClNO3S — CID 159252796

IUPAC(6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCC(=O)C1=C(CCl)CS[C@@H]2[C@H](CC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C18H18ClNO3S/c1-11(21)16-13(9-19)10-24-18-15(17(23)20(16)18)8-14(22)7-12-5-3-2-4-6-12/h2-6,15,18H,7-10H2,1H3/t15-,18-/m1/s1
InChIKeyMSKGNGKYOLNVBK-CRAIPNDOSA-N
MW363.87 g/mol
LogP2.80
Rot. Bonds6

About (6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 159252796) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is (6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID159252796
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name(6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCC(=O)C1=C(CCl)CS[C@@H]2[C@H](CC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C18H18ClNO3S/c1-11(21)16-13(9-19)10-24-18-15(17(23)20(16)18)8-14(22)7-12-5-3-2-4-6-12/h2-6,15,18H,7-10H2,1H3/t15-,18-/m1/s1
InChIKeyMSKGNGKYOLNVBK-CRAIPNDOSA-N
XLogP2.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 162293861
methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 159717547
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 158350547
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
methyl (6R)-7-benzamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008958
benzhydryl (6R,7R)-7-acetamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69010787
3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158211812
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
(6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70542433
sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173320621

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 159252796) is (6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is CC(=O)C1=C(CCl)CS[C@@H]2[C@H](CC(=O)Cc3ccccc3)C(=O)N12.
What is the InChIKey of (6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is MSKGNGKYOLNVBK-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-11(21)16-13(9-19)10-24-18-15(17(23)20(16)18)8-14(22)7-12-5-3-2-4-6-12/h2-6,15,18H,7-10H2,1H3/t15-,18-/m1/s1.
What are the key properties of (6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 363.87 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 159252796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).