(6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H14N2O7S — CID 54723576

IUPAC(6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(O)CS(=O)[C@H]12
InChIInChI=1S/C15H14N2O7S/c18-9-7-25(23)14-11(13(20)17(14)12(9)15(21)22)16-10(19)6-24-8-4-2-1-3-5-8/h1-5,11,14,18H,6-7H2,(H,16,19)(H,21,22)/t11-,14-,25?/m1/s1
InChIKeyOCHDLFVNLBQRRX-PYMWRRQFSA-N
MW366.35 g/mol
LogP-0.67
Rot. Bonds5

About (6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54723576) has the molecular formula C15H14N2O7S and a molecular weight of 366.35 g/mol. Its IUPAC name is (6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54723576
Molecular FormulaC15H14N2O7S
Molecular Weight366.35 g/mol
Exact Mass366.05
IUPAC Name(6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(O)CS(=O)[C@H]12
InChIInChI=1S/C15H14N2O7S/c18-9-7-25(23)14-11(13(20)17(14)12(9)15(21)22)16-10(19)6-24-8-4-2-1-3-5-8/h1-5,11,14,18H,6-7H2,(H,16,19)(H,21,22)/t11-,14-,25?/m1/s1
InChIKeyOCHDLFVNLBQRRX-PYMWRRQFSA-N
XLogP-0.67
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54723576) is (6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(O)CS(=O)[C@H]12.
What is the InChIKey of (6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OCHDLFVNLBQRRX-PYMWRRQFSA-N. The full InChI is InChI=1S/C15H14N2O7S/c18-9-7-25(23)14-11(13(20)17(14)12(9)15(21)22)16-10(19)6-24-8-4-2-1-3-5-8/h1-5,11,14,18H,6-7H2,(H,16,19)(H,21,22)/t11-,14-,25?/m1/s1.
What are the key properties of (6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 366.35 g/mol, XLogP of -0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54723576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).