(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

C16H16N2O5S — CID 70550148

IUPAC(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
SMILESCC1(C)S[C@@H]2C(N)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C16H16N2O5S/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,17H2,1-2H3/t9?,10-,12+,15?/m0/s1
InChIKeyXKEZSHRFZQWSSE-KZBNMQSQSA-N
MW348.38 g/mol
LogP0.79
Rot. Bonds2

About (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

(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 (PubChem CID 70550148) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70550148
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(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
SMILESCC1(C)S[C@@H]2C(N)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C16H16N2O5S/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,17H2,1-2H3/t9?,10-,12+,15?/m0/s1
InChIKeyXKEZSHRFZQWSSE-KZBNMQSQSA-N
XLogP0.79
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-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,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
(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 54167677
azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride
CID 25177356
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
1-propan-2-yloxycarbonyloxyethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70569162
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)S[C@@H]2C(N)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is XKEZSHRFZQWSSE-KZBNMQSQSA-N. The full InChI is InChI=1S/C16H16N2O5S/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,17H2,1-2H3/t9?,10-,12+,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.38 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70550148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).