(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H22N8O4S3 — CID 88773072

About (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88773072) has the molecular formula C19H22N8O4S3 and a molecular weight of 522.64 g/mol. Its IUPAC name is (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88773072
• Molecular Formula: C19H22N8O4S3
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.09
• IUPAC Name: (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(=S)N(c1cccnc1)C1C(=O)N2CC(CSc3nnnn3CCC(N)=O)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C19H22N8O4S3/c1-11(32)27(12-3-2-5-21-7-12)14-15(29)25-8-19(17(30)31,9-33-16(14)25)10-34-18-22-23-24-26(18)6-4-13(20)28/h2-3,5,7,14,16H,4,6,8-10H2,1H3,(H2,20,28)(H,30,31)/t14?,16-,19?/m1/s1
• InChIKey: WAMIRVGPRBXJLA-NLGTXKQRSA-N
• XLogP: 0.24
• TPSA: 160.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88773072) is (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=S)N(c1cccnc1)C1C(=O)N2CC(CSc3nnnn3CCC(N)=O)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is WAMIRVGPRBXJLA-NLGTXKQRSA-N. The full InChI is InChI=1S/C19H22N8O4S3/c1-11(32)27(12-3-2-5-21-7-12)14-15(29)25-8-19(17(30)31,9-33-16(14)25)10-34-18-22-23-24-26(18)6-4-13(20)28/h2-3,5,7,14,16H,4,6,8-10H2,1H3,(H2,20,28)(H,30,31)/t14?,16-,19?/m1/s1.

What are the key properties of (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 522.64 g/mol, XLogP of 0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88773072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).