(2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H15NO5S2 — CID 70347804

IUPAC(2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](C(O)C(=O)c3cccs3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C14H15NO5S2/c1-14(2)10(13(19)20)15-11(18)7(12(15)22-14)9(17)8(16)6-4-3-5-21-6/h3-5,7,9-10,12,17H,1-2H3,(H,19,20)/t7-,9?,10+,12-/m1/s1
InChIKeyYJGNXAVPZHSMNT-AXRFUFJLSA-N
MW341.41 g/mol
LogP1.05
Rot. Bonds4

About (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70347804) has the molecular formula C14H15NO5S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70347804
Molecular FormulaC14H15NO5S2
Molecular Weight341.41 g/mol
Exact Mass341.04
IUPAC Name(2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](C(O)C(=O)c3cccs3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C14H15NO5S2/c1-14(2)10(13(19)20)15-11(18)7(12(15)22-14)9(17)8(16)6-4-3-5-21-6/h3-5,7,9-10,12,17H,1-2H3,(H,19,20)/t7-,9?,10+,12-/m1/s1
InChIKeyYJGNXAVPZHSMNT-AXRFUFJLSA-N
XLogP1.05
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(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
(2S,5R,6R)-6-[2-[4-(dimethylamino)phenyl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70347776
(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70347728
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
(2S,5R,6R)-6-[(1S)-2-(N-ethylanilino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14519268
(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577973
potassium (2S,5R,6R)-6-[2-(furan-2-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347777
sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70416272
sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347742
(2S,5R,6R)-6-[(2-amino-2-thiophen-2-ylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18595512
potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-naphthalen-2-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347779
disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 126480106

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70347804) is (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](C(O)C(=O)c3cccs3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YJGNXAVPZHSMNT-AXRFUFJLSA-N. The full InChI is InChI=1S/C14H15NO5S2/c1-14(2)10(13(19)20)15-11(18)7(12(15)22-14)9(17)8(16)6-4-3-5-21-6/h3-5,7,9-10,12,17H,1-2H3,(H,19,20)/t7-,9?,10+,12-/m1/s1.
What are the key properties of (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70347804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).