(5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88747757) has the molecular formula C14H13N3O5S2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	88747757
Molecular Formula	C14H13N3O5S2
Molecular Weight	367.41 g/mol
Exact Mass	367.03
IUPAC Name	(5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=CN[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ccncc3)C[S@](=O)[C@H]12
InChI	InChI=1S/C14H13N3O5S2/c18-7-16-10-12(19)17-11(14(20)21)8(6-24(22)13(10)17)5-23-9-1-3-15-4-2-9/h1-4,7,10,13H,5-6H2,(H,16,18)(H,20,21)/t10-,13-,24+/m1/s1
InChIKey	GPIFRWNUEMDAES-NLTUNVRXSA-N
XLogP	-0.44
TPSA	116.67 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88747757) is (5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=CN[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ccncc3)C[S@](=O)[C@H]12.

What is the InChIKey of (5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GPIFRWNUEMDAES-NLTUNVRXSA-N. The full InChI is InChI=1S/C14H13N3O5S2/c18-7-16-10-12(19)17-11(14(20)21)8(6-24(22)13(10)17)5-23-9-1-3-15-4-2-9/h1-4,7,10,13H,5-6H2,(H,16,18)(H,20,21)/t10-,13-,24+/m1/s1.

What are the key properties of (5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88747757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).