sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H16ClN2NaO6S — CID 56842407

IUPACsodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccc(Cl)c3)[C@H]2SC1.[Na+]
InChIInChI=1S/C18H17ClN2O6S.Na/c1-9(22)27-7-11-8-28-17-14(16(24)21(17)15(11)18(25)26)20-13(23)6-10-3-2-4-12(19)5-10;/h2-5,14,17H,6-8H2,1H3,(H,20,23)(H,25,26);/q;+1/p-1/t14-,17-;/m1./s1
InChIKeyBUPUKQVLRMIUNO-SATBOSKTSA-M
MW446.84 g/mol
LogP-3.15
Rot. Bonds6

About sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56842407) has the molecular formula C18H16ClN2NaO6S and a molecular weight of 446.84 g/mol. Its IUPAC name is sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID56842407
Molecular FormulaC18H16ClN2NaO6S
Molecular Weight446.84 g/mol
Exact Mass446.03
IUPAC Namesodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccc(Cl)c3)[C@H]2SC1.[Na+]
InChIInChI=1S/C18H17ClN2O6S.Na/c1-9(22)27-7-11-8-28-17-14(16(24)21(17)15(11)18(25)26)20-13(23)6-10-3-2-4-12(19)5-10;/h2-5,14,17H,6-8H2,1H3,(H,20,23)(H,25,26);/q;+1/p-1/t14-,17-;/m1./s1
InChIKeyBUPUKQVLRMIUNO-SATBOSKTSA-M
XLogP-3.15
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 5-3.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56842407) is sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccc(Cl)c3)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BUPUKQVLRMIUNO-SATBOSKTSA-M. The full InChI is InChI=1S/C18H17ClN2O6S.Na/c1-9(22)27-7-11-8-28-17-14(16(24)21(17)15(11)18(25)26)20-13(23)6-10-3-2-4-12(19)5-10;/h2-5,14,17H,6-8H2,1H3,(H,20,23)(H,25,26);/q;+1/p-1/t14-,17-;/m1./s1.
What are the key properties of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 446.84 g/mol, XLogP of -3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56842407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).