(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

C16H14ClNO5S — CID 70431087

IUPAC(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
SMILESCC1(C)S[C@@H]2[C@H](Cl)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C16H14ClNO5S/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
InChIKeyLUENXWZRFRAACH-ZENFSHIQSA-N
MW367.81 g/mol
LogP2.07
Rot. Bonds2

About (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

(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 (PubChem CID 70431087) has the molecular formula C16H14ClNO5S and a molecular weight of 367.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70431087
Molecular FormulaC16H14ClNO5S
Molecular Weight367.81 g/mol
Exact Mass367.03
IUPAC Name(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
SMILESCC1(C)S[C@@H]2[C@H](Cl)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C16H14ClNO5S/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
InChIKeyLUENXWZRFRAACH-ZENFSHIQSA-N
XLogP2.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.07
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-chloro-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)-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-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432046
(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
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
(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
propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431603
2-propan-2-yloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431353
(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate
CID 149298623
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 3800640
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)S[C@@H]2[C@H](Cl)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-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LUENXWZRFRAACH-ZENFSHIQSA-N. The full InChI is InChI=1S/C16H14ClNO5S/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-chloro-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-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 367.81 g/mol, XLogP of 2.07, 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-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70431087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).