(6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56986478) has the molecular formula C15H15N3O5S3 and a molecular weight of 413.50 g/mol. Its IUPAC name is (6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	56986478
Molecular Formula	C15H15N3O5S3
Molecular Weight	413.50 g/mol
Exact Mass	413.02
IUPAC Name	(6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=NCCSC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1
InChI	InChI=1S/C15H15N3O5S3/c19-10(6-8-2-1-4-24-8)17-11-13(20)18-12(15(21)22)9(7-26-14(11)18)25-5-3-16-23/h1-2,4,11,14H,3,5-7H2,(H,17,19)(H,21,22)/t11-,14+/m1/s1
InChIKey	CZZZFSFXVWZZNU-RISCZKNCSA-N
XLogP	1.49
TPSA	116.14 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56986478) is (6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=NCCSC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CZZZFSFXVWZZNU-RISCZKNCSA-N. The full InChI is InChI=1S/C15H15N3O5S3/c19-10(6-8-2-1-4-24-8)17-11-13(20)18-12(15(21)22)9(7-26-14(11)18)25-5-3-16-23/h1-2,4,11,14H,3,5-7H2,(H,17,19)(H,21,22)/t11-,14+/m1/s1.

What are the key properties of (6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56986478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).