(5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid

C10H12N2O3S2 — CID 154417101

IUPAC(5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid
SMILESCC(=O)NCCC1=C(C(=O)S)N2C(=O)C[C@H]2S1
InChIInChI=1S/C10H12N2O3S2/c1-5(13)11-3-2-6-9(10(15)16)12-7(14)4-8(12)17-6/h8H,2-4H2,1H3,(H,11,13)(H,15,16)/t8-/m1/s1
InChIKeyXWOFFKSQPWBECY-MRVPVSSYSA-N
MW272.35 g/mol
LogP0.49
Rot. Bonds4

About (5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid

(5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid (PubChem CID 154417101) has the molecular formula C10H12N2O3S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid.

Molecular Properties

Compound Name(5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid
PubChem CID154417101
Molecular FormulaC10H12N2O3S2
Molecular Weight272.35 g/mol
Exact Mass272.03
IUPAC Name(5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid
SMILESCC(=O)NCCC1=C(C(=O)S)N2C(=O)C[C@H]2S1
InChIInChI=1S/C10H12N2O3S2/c1-5(13)11-3-2-6-9(10(15)16)12-7(14)4-8(12)17-6/h8H,2-4H2,1H3,(H,11,13)(H,15,16)/t8-/m1/s1
InChIKeyXWOFFKSQPWBECY-MRVPVSSYSA-N
XLogP0.49
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid?
The IUPAC name of (5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid (CID 154417101) is (5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid.
What is the SMILES notation for (5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid?
The canonical SMILES for (5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid is CC(=O)NCCC1=C(C(=O)S)N2C(=O)C[C@H]2S1.
What is the InChIKey of (5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid?
The InChIKey is XWOFFKSQPWBECY-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12N2O3S2/c1-5(13)11-3-2-6-9(10(15)16)12-7(14)4-8(12)17-6/h8H,2-4H2,1H3,(H,11,13)(H,15,16)/t8-/m1/s1.
What are the key properties of (5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid?
(5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid has a molecular weight of 272.35 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-acetamidoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 154417101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).