1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid

C12H12N2O5S2 — CID 174861355

IUPAC1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid
SMILESNC1C(=O)N2C=C(C(C(=O)c3ccco3)S(=O)O)CS[C@H]12
InChIInChI=1S/C12H12N2O5S2/c13-8-11(16)14-4-6(5-20-12(8)14)10(21(17)18)9(15)7-2-1-3-19-7/h1-4,8,10,12H,5,13H2,(H,17,18)/t8?,10?,12-/m1/s1
InChIKeyGEEXNBNZMBGPQP-HSLLBKHCSA-N
MW328.37 g/mol
LogP0.18
Rot. Bonds4

About 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid

1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid (PubChem CID 174861355) has the molecular formula C12H12N2O5S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid
PubChem CID174861355
Molecular FormulaC12H12N2O5S2
Molecular Weight328.37 g/mol
Exact Mass328.02
IUPAC Name1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid
SMILESNC1C(=O)N2C=C(C(C(=O)c3ccco3)S(=O)O)CS[C@H]12
InChIInChI=1S/C12H12N2O5S2/c13-8-11(16)14-4-6(5-20-12(8)14)10(21(17)18)9(15)7-2-1-3-19-7/h1-4,8,10,12H,5,13H2,(H,17,18)/t8?,10?,12-/m1/s1
InChIKeyGEEXNBNZMBGPQP-HSLLBKHCSA-N
XLogP0.18
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174861390
S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate
CID 23522070
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione
CID 121014452
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
(4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57187443
(2S,5R,6R)-6-[(1S)-2-(furan-2-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70348141
N-(3-aminocyclobutyl)furan-2-carboxamide
CID 43594882
2-bromo-1-(furan-2-yl)butan-1-one
CID 45081165
furan-2-yl-(2-methylaziridin-1-yl)methanone
CID 71425455
furan-2-yl(phosphanyl)methanone
CID 151549332
benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636067
2-ethyl-1-(furan-2-yl)butan-1-one
CID 14709528

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid?
The IUPAC name of 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid (CID 174861355) is 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid.
What is the SMILES notation for 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid?
The canonical SMILES for 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid is NC1C(=O)N2C=C(C(C(=O)c3ccco3)S(=O)O)CS[C@H]12.
What is the InChIKey of 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid?
The InChIKey is GEEXNBNZMBGPQP-HSLLBKHCSA-N. The full InChI is InChI=1S/C12H12N2O5S2/c13-8-11(16)14-4-6(5-20-12(8)14)10(21(17)18)9(15)7-2-1-3-19-7/h1-4,8,10,12H,5,13H2,(H,17,18)/t8?,10?,12-/m1/s1.
What are the key properties of 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid?
1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid has a molecular weight of 328.37 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-(furan-2-yl)-2-oxoethanesulfinic acid is sourced from PubChem (CID 174861355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).