(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H14BrNO5S — CID 70432046

IUPAC(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C16H14BrNO5S/c1-16(2)10(18-11(19)9(17)12(18)24-16)14(21)23-15-8-6-4-3-5-7(8)13(20)22-15/h3-6,9-10,12,15H,1-2H3/t9-,10+,12-,15?/m1/s1
InChIKeyGCQIXDPAJWZJDI-ZENFSHIQSA-N
MW412.26 g/mol
LogP2.22
Rot. Bonds2

About (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70432046) has the molecular formula C16H14BrNO5S and a molecular weight of 412.26 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70432046
Molecular FormulaC16H14BrNO5S
Molecular Weight412.26 g/mol
Exact Mass410.98
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C16H14BrNO5S/c1-16(2)10(18-11(19)9(17)12(18)24-16)14(21)23-15-8-6-4-3-5-7(8)13(20)22-15/h3-6,9-10,12,15H,1-2H3/t9-,10+,12-,15?/m1/s1
InChIKeyGCQIXDPAJWZJDI-ZENFSHIQSA-N
XLogP2.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431087
(3-oxo-1H-2-benzofuran-1-yl) (2S,5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70550148
(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13377007
(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54479043
(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54049225
naphthalene-2-sulfonic acid;(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 87863221
(2-methoxyphenyl)methyl (2S,5R,6S)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67737732
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, potassium salt, [2S-(2alpha,5alpha,6beta)]-
CID 165431262
(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate
CID 149298623
[(2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
CID 70392963
1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70503089
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70432046) is (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GCQIXDPAJWZJDI-ZENFSHIQSA-N. The full InChI is InChI=1S/C16H14BrNO5S/c1-16(2)10(18-11(19)9(17)12(18)24-16)14(21)23-15-8-6-4-3-5-7(8)13(20)22-15/h3-6,9-10,12,15H,1-2H3/t9-,10+,12-,15?/m1/s1.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 412.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70432046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).