sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate

C15H17N2NaO3S3 — CID 88794523

IUPACsodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate
SMILESCC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)Cc2cccs2)[C@H]1C(=O)[S-].[Na+]
InChIInChI=1S/C15H18N2O3S3.Na/c1-14(2)10(11(19)21)17-12(20)15(3,13(17)23-14)16-9(18)7-8-5-4-6-22-8;/h4-6,10,13H,7H2,1-3H3,(H,16,18)(H,19,21);/q;+1/p-1/t10-,13+,15?;/m0./s1
InChIKeyYOTFLLXTMKFPSY-STYOXZNPSA-M
MW392.50 g/mol
LogP-1.69
Rot. Bonds4

About sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate

sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate (PubChem CID 88794523) has the molecular formula C15H17N2NaO3S3 and a molecular weight of 392.50 g/mol. Its IUPAC name is sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate.

Molecular Properties

Compound Namesodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate
PubChem CID88794523
Molecular FormulaC15H17N2NaO3S3
Molecular Weight392.50 g/mol
Exact Mass392.03
IUPAC Namesodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate
SMILESCC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)Cc2cccs2)[C@H]1C(=O)[S-].[Na+]
InChIInChI=1S/C15H18N2O3S3.Na/c1-14(2)10(11(19)21)17-12(20)15(3,13(17)23-14)16-9(18)7-8-5-4-6-22-8;/h4-6,10,13H,7H2,1-3H3,(H,16,18)(H,19,21);/q;+1/p-1/t10-,13+,15?;/m0./s1
InChIKeyYOTFLLXTMKFPSY-STYOXZNPSA-M
XLogP-1.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate with MolForge

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Related Compounds

(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
(2S,5R)-3,3,6-trimethyl-6-[[2-(4-nitrophenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54554375
(6R)-3-(acetyloxymethyl)-7-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57113146
2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54443177
[(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
CID 88805499
(2S,5R,6S)-6-[[2,6-di(propan-2-yl)benzoyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602924
(2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802203
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
(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
N-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-thiophen-2-ylacetamide
CID 131644799
(2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802169

Frequently Asked Questions

What is the IUPAC name of sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate?
The IUPAC name of sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate (CID 88794523) is sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate.
What is the SMILES notation for sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate?
The canonical SMILES for sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate is CC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)Cc2cccs2)[C@H]1C(=O)[S-].[Na+].
What is the InChIKey of sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate?
The InChIKey is YOTFLLXTMKFPSY-STYOXZNPSA-M. The full InChI is InChI=1S/C15H18N2O3S3.Na/c1-14(2)10(11(19)21)17-12(20)15(3,13(17)23-14)16-9(18)7-8-5-4-6-22-8;/h4-6,10,13H,7H2,1-3H3,(H,16,18)(H,19,21);/q;+1/p-1/t10-,13+,15?;/m0./s1.
What are the key properties of sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate?
sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate has a molecular weight of 392.50 g/mol, XLogP of -1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate is sourced from PubChem (CID 88794523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).