(5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H19N3O6S2 — CID 70452665

About (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70452665) has the molecular formula C15H19N3O6S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70452665
• Molecular Formula: C15H19N3O6S2
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.07
• IUPAC Name: (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: COC(=O)CC1=NCC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)[C@H]3S2)CN1
• InChI: InChI=1S/C15H19N3O6S2/c1-6(19)10-12(21)18-11(14(22)23)15(26-13(10)18)25-7-4-16-8(17-5-7)3-9(20)24-2/h6-7,10,13,19H,3-5H2,1-2H3,(H,16,17)(H,22,23)/t6?,10?,13-/m1/s1
• InChIKey: NNWZABIPGUJKQY-OULFWDGXSA-N
• XLogP: -0.18
• TPSA: 128.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70452665) is (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COC(=O)CC1=NCC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)[C@H]3S2)CN1.

What is the InChIKey of (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is NNWZABIPGUJKQY-OULFWDGXSA-N. The full InChI is InChI=1S/C15H19N3O6S2/c1-6(19)10-12(21)18-11(14(22)23)15(26-13(10)18)25-7-4-16-8(17-5-7)3-9(20)24-2/h6-7,10,13,19H,3-5H2,1-2H3,(H,16,17)(H,22,23)/t6?,10?,13-/m1/s1.

What are the key properties of (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 401.47 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70452665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).