prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H21N5O4S — CID 10788604

About prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10788604) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10788604
• Molecular Formula: C20H21N5O4S
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.13
• IUPAC Name: prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(Sc2nnc(-c3ccccn3)n2C)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C20H21N5O4S/c1-4-9-29-19(28)16-14(10-13-15(11(2)26)18(27)25(13)16)30-20-23-22-17(24(20)3)12-7-5-6-8-21-12/h4-8,11,13,15,26H,1,9-10H2,2-3H3/t11-,13-,15-/m1/s1
• InChIKey: TZAWLICMOAPLBQ-UXIGCNINSA-N
• XLogP: 1.52
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10788604) is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(Sc2nnc(-c3ccccn3)n2C)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is TZAWLICMOAPLBQ-UXIGCNINSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-4-9-29-19(28)16-14(10-13-15(11(2)26)18(27)25(13)16)30-20-23-22-17(24(20)3)12-7-5-6-8-21-12/h4-8,11,13,15,26H,1,9-10H2,2-3H3/t11-,13-,15-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10788604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).