(5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C10H7N3O3S2 — CID 70488167

IUPAC(5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(Sc2ncccn2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C10H7N3O3S2/c14-5-4-6-13(5)7(8(15)16)9(17-6)18-10-11-2-1-3-12-10/h1-3,6H,4H2,(H,15,16)/t6-/m1/s1
InChIKeyGHVNOXBKALBCOY-ZCFIWIBFSA-N
MW281.32 g/mol
LogP1.13
Rot. Bonds3

About (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70488167) has the molecular formula C10H7N3O3S2 and a molecular weight of 281.32 g/mol. Its IUPAC name is (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70488167
Molecular FormulaC10H7N3O3S2
Molecular Weight281.32 g/mol
Exact Mass280.99
IUPAC Name(5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(Sc2ncccn2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C10H7N3O3S2/c14-5-4-6-13(5)7(8(15)16)9(17-6)18-10-11-2-1-3-12-10/h1-3,6H,4H2,(H,15,16)/t6-/m1/s1
InChIKeyGHVNOXBKALBCOY-ZCFIWIBFSA-N
XLogP1.13
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086
(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154417712
7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14155716
(5R)-7-oxo-3-(2-oxopentylsulfanyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434554
(5R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434528
3-(azetidin-3-ylmethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;ethanol
CID 170609192
(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70530819
(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54317360
6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyrimidin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22819768
3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67838102
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582
(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88797043

Frequently Asked Questions

What is the IUPAC name of (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70488167) is (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(Sc2ncccn2)S[C@@H]2CC(=O)N12.
What is the InChIKey of (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GHVNOXBKALBCOY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H7N3O3S2/c14-5-4-6-13(5)7(8(15)16)9(17-6)18-10-11-2-1-3-12-10/h1-3,6H,4H2,(H,15,16)/t6-/m1/s1.
What are the key properties of (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70488167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).