(6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N4O5S2 — CID 139757494

About (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139757494) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139757494
• Molecular Formula: C20H20N4O5S2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.09
• IUPAC Name: (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(SC=C2CN=CNC2)CS[C@@H]2C(NC(=O)[C@H](O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C20H20N4O5S2/c25-16(12-4-2-1-3-5-12)17(26)23-14-18(27)24-15(20(28)29)13(9-31-19(14)24)30-8-11-6-21-10-22-7-11/h1-5,8,10,14,16,19,25H,6-7,9H2,(H,21,22)(H,23,26)(H,28,29)/t14?,16-,19-/m1/s1
• InChIKey: JCJODWHLLMEBOJ-JDQGPONISA-N
• XLogP: 0.66
• TPSA: 131.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139757494) is (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(SC=C2CN=CNC2)CS[C@@H]2C(NC(=O)[C@H](O)c3ccccc3)C(=O)N12.

What is the InChIKey of (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JCJODWHLLMEBOJ-JDQGPONISA-N. The full InChI is InChI=1S/C20H20N4O5S2/c25-16(12-4-2-1-3-5-12)17(26)23-14-18(27)24-15(20(28)29)13(9-31-19(14)24)30-8-11-6-21-10-22-7-11/h1-5,8,10,14,16,19,25H,6-7,9H2,(H,21,22)(H,23,26)(H,28,29)/t14?,16-,19-/m1/s1.

What are the key properties of (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 460.54 g/mol, XLogP of 0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(4,6-dihydro-1H-pyrimidin-5-ylidenemethylsulfanyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139757494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).