sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H15N2NaO6S2 — CID 23665284

IUPACsodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)NC1S[C@@H]2[C@H](c3cccs3)C(=O)N2C(C(=O)[O-])=C1COC(C)=O.[Na+]
InChIInChI=1S/C16H16N2O6S2.Na/c1-7(19)17-13-9(6-24-8(2)20)12(16(22)23)18-14(21)11(15(18)26-13)10-4-3-5-25-10;/h3-5,11,13,15H,6H2,1-2H3,(H,17,19)(H,22,23);/q;+1/p-1/t11-,13?,15-;/m1./s1
InChIKeyQYTSUPOWBKOVPV-ATVQOPQRSA-M
MW418.43 g/mol
LogP-3.22
Rot. Bonds5

About sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23665284) has the molecular formula C16H15N2NaO6S2 and a molecular weight of 418.43 g/mol. Its IUPAC name is sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23665284
Molecular FormulaC16H15N2NaO6S2
Molecular Weight418.43 g/mol
Exact Mass418.03
IUPAC Namesodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)NC1S[C@@H]2[C@H](c3cccs3)C(=O)N2C(C(=O)[O-])=C1COC(C)=O.[Na+]
InChIInChI=1S/C16H16N2O6S2.Na/c1-7(19)17-13-9(6-24-8(2)20)12(16(22)23)18-14(21)11(15(18)26-13)10-4-3-5-25-10;/h3-5,11,13,15H,6H2,1-2H3,(H,17,19)(H,22,23);/q;+1/p-1/t11-,13?,15-;/m1./s1
InChIKeyQYTSUPOWBKOVPV-ATVQOPQRSA-M
XLogP-3.22
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 5-3.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23665284) is sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)NC1S[C@@H]2[C@H](c3cccs3)C(=O)N2C(C(=O)[O-])=C1COC(C)=O.[Na+].
What is the InChIKey of sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QYTSUPOWBKOVPV-ATVQOPQRSA-M. The full InChI is InChI=1S/C16H16N2O6S2.Na/c1-7(19)17-13-9(6-24-8(2)20)12(16(22)23)18-14(21)11(15(18)26-13)10-4-3-5-25-10;/h3-5,11,13,15H,6H2,1-2H3,(H,17,19)(H,22,23);/q;+1/p-1/t11-,13?,15-;/m1./s1.
What are the key properties of sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 418.43 g/mol, XLogP of -3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7S)-4-acetamido-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23665284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).