(5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene

C14H16N2O4S — CID 70633728

IUPAC(5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene
SMILESCC(=O)NC1S[C@@H]2CC(=O)N2C1C(=O)O.c1ccccc1
InChIInChI=1S/C8H10N2O4S.C6H6/c1-3(11)9-7-6(8(13)14)10-4(12)2-5(10)15-7;1-2-4-6-5-3-1/h5-7H,2H2,1H3,(H,9,11)(H,13,14);1-6H/t5-,6?,7?;/m1./s1
InChIKeyUXVPFTUAXAAICH-JFSGSZRTSA-N
MW308.36 g/mol
LogP0.89
Rot. Bonds2

About (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene

(5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene (PubChem CID 70633728) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene.

Molecular Properties

Compound Name(5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene
PubChem CID70633728
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene
SMILESCC(=O)NC1S[C@@H]2CC(=O)N2C1C(=O)O.c1ccccc1
InChIInChI=1S/C8H10N2O4S.C6H6/c1-3(11)9-7-6(8(13)14)10-4(12)2-5(10)15-7;1-2-4-6-5-3-1/h5-7H,2H2,1H3,(H,9,11)(H,13,14);1-6H/t5-,6?,7?;/m1./s1
InChIKeyUXVPFTUAXAAICH-JFSGSZRTSA-N
XLogP0.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene with MolForge

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Related Compounds

3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70408693
(5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70537576
(5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 88750949
methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 174326111
sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173431834
(5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70507843
N-(2-methyl-3-phenyl-1,3-thiazolidin-4-yl)acetamide
CID 121014402
(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 154182668
1-(2-acetamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50948586
(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70590088
(6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57130756
7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 54545167

Frequently Asked Questions

What is the IUPAC name of (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene?
The IUPAC name of (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene (CID 70633728) is (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene.
What is the SMILES notation for (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene?
The canonical SMILES for (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene is CC(=O)NC1S[C@@H]2CC(=O)N2C1C(=O)O.c1ccccc1.
What is the InChIKey of (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene?
The InChIKey is UXVPFTUAXAAICH-JFSGSZRTSA-N. The full InChI is InChI=1S/C8H10N2O4S.C6H6/c1-3(11)9-7-6(8(13)14)10-4(12)2-5(10)15-7;1-2-4-6-5-3-1/h5-7H,2H2,1H3,(H,9,11)(H,13,14);1-6H/t5-,6?,7?;/m1./s1.
What are the key properties of (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene?
(5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene has a molecular weight of 308.36 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene is sourced from PubChem (CID 70633728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).