(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58714193) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	58714193
Molecular Formula	C15H16N2O4S2
Molecular Weight	352.44 g/mol
Exact Mass	352.06
IUPAC Name	(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	CNC(=S)c1cscc1C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChI	InChI=1S/C15H16N2O4S2/c1-6(18)11-10-3-7(12(15(20)21)17(10)14(11)19)8-4-23-5-9(8)13(22)16-2/h4-6,10-11,18H,3H2,1-2H3,(H,16,22)(H,20,21)/t6-,10-,11-/m1/s1
InChIKey	VWTIAZWEQRQMKR-DIMCTHFVSA-N
XLogP	1.05
TPSA	89.87 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58714193) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=S)c1cscc1C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is VWTIAZWEQRQMKR-DIMCTHFVSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-6(18)11-10-3-7(12(15(20)21)17(10)14(11)19)8-4-23-5-9(8)13(22)16-2/h4-6,10-11,18H,3H2,1-2H3,(H,16,22)(H,20,21)/t6-,10-,11-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 352.44 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58714193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).