(6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H17N3O4S2 — CID 174309126

IUPAC(6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)NC1S[C@@H]2CC(=O)N2CC1(CSc1ccncc1)C(=O)O
InChIInChI=1S/C15H17N3O4S2/c1-9(19)17-13-15(14(21)22,7-18-11(20)6-12(18)24-13)8-23-10-2-4-16-5-3-10/h2-5,12-13H,6-8H2,1H3,(H,17,19)(H,21,22)/t12-,13?,15?/m1/s1
InChIKeyKNRFAJLRJKBRLU-DNOWBOINSA-N
MW367.45 g/mol
LogP1.01
Rot. Bonds5

About (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 174309126) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID174309126
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name(6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)NC1S[C@@H]2CC(=O)N2CC1(CSc1ccncc1)C(=O)O
InChIInChI=1S/C15H17N3O4S2/c1-9(19)17-13-15(14(21)22,7-18-11(20)6-12(18)24-13)8-23-10-2-4-16-5-3-10/h2-5,12-13H,6-8H2,1H3,(H,17,19)(H,21,22)/t12-,13?,15?/m1/s1
InChIKeyKNRFAJLRJKBRLU-DNOWBOINSA-N
XLogP1.01
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70486622
N-(4-acetamidophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 51160435
(6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67694018
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 70761712
N-(2-methylprop-2-enyl)-2-pyridin-4-ylsulfanylacetamide
CID 114618823
3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 63134016
(6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 174532741
(6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88613129
(5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 88750949
(5R)-3-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;benzene
CID 70633728
(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868095
N-[(2S)-butan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 94102095

Frequently Asked Questions

What is the IUPAC name of (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 174309126) is (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)NC1S[C@@H]2CC(=O)N2CC1(CSc1ccncc1)C(=O)O.
What is the InChIKey of (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is KNRFAJLRJKBRLU-DNOWBOINSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-9(19)17-13-15(14(21)22,7-18-11(20)6-12(18)24-13)8-23-10-2-4-16-5-3-10/h2-5,12-13H,6-8H2,1H3,(H,17,19)(H,21,22)/t12-,13?,15?/m1/s1.
What are the key properties of (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-acetamido-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 174309126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).