(6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

C11H14N2O3S2 — CID 54144330

IUPAC(6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESCCC(=S)NC1C(=O)N2[C@H]1SC1(C)CC21C(=O)O
InChIInChI=1S/C11H14N2O3S2/c1-3-5(17)12-6-7(14)13-8(6)18-10(2)4-11(10,13)9(15)16/h6,8H,3-4H2,1-2H3,(H,12,17)(H,15,16)/t6?,8-,10?,11?/m0/s1
InChIKeyODHHDZSIPMXQKS-CFEWRWAYSA-N
MW286.38 g/mol
LogP0.58
Rot. Bonds3

About (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

(6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (PubChem CID 54144330) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
PubChem CID54144330
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name(6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESCCC(=S)NC1C(=O)N2[C@H]1SC1(C)CC21C(=O)O
InChIInChI=1S/C11H14N2O3S2/c1-3-5(17)12-6-7(14)13-8(6)18-10(2)4-11(10,13)9(15)16/h6,8H,3-4H2,1-2H3,(H,12,17)(H,15,16)/t6?,8-,10?,11?/m0/s1
InChIKeyODHHDZSIPMXQKS-CFEWRWAYSA-N
XLogP0.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-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

(6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 54255470
(2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 57113023
(2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 57006535
(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 22841349
(2S,5R,6R)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56633924
2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131711257
8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid
CID 77098500
(5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70595875
disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173441969
benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70468853
(6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22868814
(6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711349

Frequently Asked Questions

What is the IUPAC name of (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The IUPAC name of (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (CID 54144330) is (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.
What is the SMILES notation for (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The canonical SMILES for (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is CCC(=S)NC1C(=O)N2[C@H]1SC1(C)CC21C(=O)O.
What is the InChIKey of (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The InChIKey is ODHHDZSIPMXQKS-CFEWRWAYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-3-5(17)12-6-7(14)13-8(6)18-10(2)4-11(10,13)9(15)16/h6,8H,3-4H2,1-2H3,(H,12,17)(H,15,16)/t6?,8-,10?,11?/m0/s1.
What are the key properties of (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
(6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is sourced from PubChem (CID 54144330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).