(5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H10N2O3S — CID 22811976

IUPAC(5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(c3ccccc3)S[C@@H]12
InChIInChI=1S/C12H10N2O3S/c13-7-10(15)14-8(12(16)17)9(18-11(7)14)6-4-2-1-3-5-6/h1-5,7,11H,13H2,(H,16,17)/t7?,11-/m0/s1
InChIKeyDMLIGVJYVIKODB-QRIDDKLISA-N
MW262.29 g/mol
LogP0.68
Rot. Bonds2

About (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22811976) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22811976
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name(5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(c3ccccc3)S[C@@H]12
InChIInChI=1S/C12H10N2O3S/c13-7-10(15)14-8(12(16)17)9(18-11(7)14)6-4-2-1-3-5-6/h1-5,7,11H,13H2,(H,16,17)/t7?,11-/m0/s1
InChIKeyDMLIGVJYVIKODB-QRIDDKLISA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22869962
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14722173
(5R,6S)-3-(4-cyanophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70436721
(6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl
CID 67941347
[4-[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]phenyl]methyl-trimethylazanium
CID 88597948
3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 19855729
(5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15107174
(6S,7R)-7-amino-8-oxo-3-thiophen-3-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57239500
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6S,7R)-7-amino-8-oxo-3-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56978089
(6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67657315
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673

Frequently Asked Questions

What is the IUPAC name of (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22811976) is (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(c3ccccc3)S[C@@H]12.
What is the InChIKey of (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is DMLIGVJYVIKODB-QRIDDKLISA-N. The full InChI is InChI=1S/C12H10N2O3S/c13-7-10(15)14-8(12(16)17)9(18-11(7)14)6-4-2-1-3-5-6/h1-5,7,11H,13H2,(H,16,17)/t7?,11-/m0/s1.
What are the key properties of (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22811976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).