sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H13N2NaO5S — CID 58714221

IUPACsodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C(N)=O)s3)C[C@H]12.[Na+]
InChIInChI=1S/C14H14N2O5S.Na/c1-5(17)10-7-4-6(8-2-3-9(22-8)12(15)18)11(14(20)21)16(7)13(10)19;/h2-3,5,7,10,17H,4H2,1H3,(H2,15,18)(H,20,21);/q;+1/p-1/t5-,7-,10-;/m1./s1
InChIKeyYFIBWLATOSSONC-WSDBYVKISA-M
MW344.32 g/mol
LogP-4.08
Rot. Bonds4

About sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58714221) has the molecular formula C14H13N2NaO5S and a molecular weight of 344.32 g/mol. Its IUPAC name is sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58714221
Molecular FormulaC14H13N2NaO5S
Molecular Weight344.32 g/mol
Exact Mass344.04
IUPAC Namesodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C(N)=O)s3)C[C@H]12.[Na+]
InChIInChI=1S/C14H14N2O5S.Na/c1-5(17)10-7-4-6(8-2-3-9(22-8)12(15)18)11(14(20)21)16(7)13(10)19;/h2-3,5,7,10,17H,4H2,1H3,(H2,15,18)(H,20,21);/q;+1/p-1/t5-,7-,10-;/m1./s1
InChIKeyYFIBWLATOSSONC-WSDBYVKISA-M
XLogP-4.08
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-4.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58714221) is sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C(N)=O)s3)C[C@H]12.[Na+].
What is the InChIKey of sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is YFIBWLATOSSONC-WSDBYVKISA-M. The full InChI is InChI=1S/C14H14N2O5S.Na/c1-5(17)10-7-4-6(8-2-3-9(22-8)12(15)18)11(14(20)21)16(7)13(10)19;/h2-3,5,7,10,17H,4H2,1H3,(H2,15,18)(H,20,21);/q;+1/p-1/t5-,7-,10-;/m1./s1.
What are the key properties of sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 344.32 g/mol, XLogP of -4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58714221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).