(5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C11H9NO4S2 — CID 22824941

IUPAC(5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CS[C@@H]2[C@@H](C(O)c3cccs3)C(=O)N12
InChIInChI=1S/C11H9NO4S2/c13-8(6-2-1-3-17-6)7-9(14)12-5(11(15)16)4-18-10(7)12/h1-4,7-8,10,13H,(H,15,16)/t7-,8?,10+/m0/s1
InChIKeySKQPRBLDZJPIAK-HKJUDDBKSA-N
MW283.33 g/mol
LogP1.24
Rot. Bonds3

About (5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22824941) has the molecular formula C11H9NO4S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22824941
Molecular FormulaC11H9NO4S2
Molecular Weight283.33 g/mol
Exact Mass283.00
IUPAC Name(5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CS[C@@H]2[C@@H](C(O)c3cccs3)C(=O)N12
InChIInChI=1S/C11H9NO4S2/c13-8(6-2-1-3-17-6)7-9(14)12-5(11(15)16)4-18-10(7)12/h1-4,7-8,10,13H,(H,15,16)/t7-,8?,10+/m0/s1
InChIKeySKQPRBLDZJPIAK-HKJUDDBKSA-N
XLogP1.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56976889
(5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11348976
methyl (5R)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154446667
(6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22805470
6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120546
(3R)-3-[(R)-hydroxy(thiophen-2-yl)methyl]pyrrolidine-2,5-dione
CID 177393746
(2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate
CID 6994522
cyclopentyl(thiophen-2-yl)methanol
CID 43753540
1,2-dithiophen-2-ylethane-1,2-diol
CID 11128014
1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57124489
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018652
4-amino-3-hydroxy-4-thiophen-2-ylbutanoic acid
CID 156789999

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22824941) is (5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=CS[C@@H]2[C@@H](C(O)c3cccs3)C(=O)N12.
What is the InChIKey of (5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is SKQPRBLDZJPIAK-HKJUDDBKSA-N. The full InChI is InChI=1S/C11H9NO4S2/c13-8(6-2-1-3-17-6)7-9(14)12-5(11(15)16)4-18-10(7)12/h1-4,7-8,10,13H,(H,15,16)/t7-,8?,10+/m0/s1.
What are the key properties of (5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22824941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).