(6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H19N3O5S2 — CID 135205466

IUPAC(6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cccc[n+]3[O-])CS[C@H]12
InChIInChI=1S/C21H19N3O5S2/c25-15(10-13-6-2-1-3-7-13)22-17-19(26)24-18(21(27)28)14(12-31-20(17)24)11-30-16-8-4-5-9-23(16)29/h1-9,17,20H,10-12H2,(H,22,25)(H,27,28)/t17-,20-/m1/s1
InChIKeyGRTGCWOZRVEIEP-YLJYHZDGSA-N
MW457.53 g/mol
LogP1.39
Rot. Bonds7

About (6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135205466) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is (6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID135205466
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Name(6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cccc[n+]3[O-])CS[C@H]12
InChIInChI=1S/C21H19N3O5S2/c25-15(10-13-6-2-1-3-7-13)22-17-19(26)24-18(21(27)28)14(12-31-20(17)24)11-30-16-8-4-5-9-23(16)29/h1-9,17,20H,10-12H2,(H,22,25)(H,27,28)/t17-,20-/m1/s1
InChIKeyGRTGCWOZRVEIEP-YLJYHZDGSA-N
XLogP1.39
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135205466) is (6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cccc[n+]3[O-])CS[C@H]12.
What is the InChIKey of (6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GRTGCWOZRVEIEP-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c25-15(10-13-6-2-1-3-7-13)22-17-19(26)24-18(21(27)28)14(12-31-20(17)24)11-30-16-8-4-5-9-23(16)29/h1-9,17,20H,10-12H2,(H,22,25)(H,27,28)/t17-,20-/m1/s1.
What are the key properties of (6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135205466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).