(6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C15H16N2O5S2 — CID 70637460

IUPAC(6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC=C1CS[C@H]2N(C(=O)C2(NC(=O)Cc2cccs2)OC)C1C(=O)O
InChIInChI=1S/C15H16N2O5S2/c1-8-7-24-14-15(22-2,13(21)17(14)11(8)12(19)20)16-10(18)6-9-4-3-5-23-9/h3-5,11,14H,1,6-7H2,2H3,(H,16,18)(H,19,20)/t11?,14-,15?/m1/s1
InChIKeyMDWPQSNHVADSMO-XGTXGMFGSA-N
MW368.44 g/mol
LogP0.67
Rot. Bonds5

About (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 70637460) has the molecular formula C15H16N2O5S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID70637460
Molecular FormulaC15H16N2O5S2
Molecular Weight368.44 g/mol
Exact Mass368.05
IUPAC Name(6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC=C1CS[C@H]2N(C(=O)C2(NC(=O)Cc2cccs2)OC)C1C(=O)O
InChIInChI=1S/C15H16N2O5S2/c1-8-7-24-14-15(22-2,13(21)17(14)11(8)12(19)20)16-10(18)6-9-4-3-5-23-9/h3-5,11,14H,1,6-7H2,2H3,(H,16,18)(H,19,20)/t11?,14-,15?/m1/s1
InChIKeyMDWPQSNHVADSMO-XGTXGMFGSA-N
XLogP0.67
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]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

(6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70636841
(6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70635891
(6R)-7-acetamido-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70636405
(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22796471
(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70634448
(7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10484064
benzhydryl (6R)-3-formyl-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 88819155
N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide
CID 70635820
3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 172762418
(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59168794
(6R)-3-(carbamoylsulfanylmethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88738216
(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
CID 157254456

Frequently Asked Questions

What is the IUPAC name of (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 70637460) is (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is C=C1CS[C@H]2N(C(=O)C2(NC(=O)Cc2cccs2)OC)C1C(=O)O.
What is the InChIKey of (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is MDWPQSNHVADSMO-XGTXGMFGSA-N. The full InChI is InChI=1S/C15H16N2O5S2/c1-8-7-24-14-15(22-2,13(21)17(14)11(8)12(19)20)16-10(18)6-9-4-3-5-23-9/h3-5,11,14H,1,6-7H2,2H3,(H,16,18)(H,19,20)/t11?,14-,15?/m1/s1.
What are the key properties of (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
(6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 70637460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).