[(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C14H13N5O4S3 — CID 70528299

About [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 70528299) has the molecular formula C14H13N5O4S3 and a molecular weight of 411.49 g/mol. Its IUPAC name is [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• PubChem CID: 70528299
• Molecular Formula: C14H13N5O4S3
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.01
• IUPAC Name: [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• SMILES: NC1C(=O)N2C(OC(=O)O)=C(CSc3n[nH]c(-c4cccs4)n3)CS[C@@H]12
• InChI: InChI=1S/C14H13N5O4S3/c15-8-10(20)19-11(23-14(21)22)6(4-25-12(8)19)5-26-13-16-9(17-18-13)7-2-1-3-24-7/h1-3,8,12H,4-5,15H2,(H,21,22)(H,16,17,18)/t8?,12-/m0/s1
• InChIKey: GCNVEBZNAKDXOA-MYIOLCAUSA-N
• XLogP: 1.77
• TPSA: 134.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 70528299) is [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is NC1C(=O)N2C(OC(=O)O)=C(CSc3n[nH]c(-c4cccs4)n3)CS[C@@H]12.

What is the InChIKey of [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The InChIKey is GCNVEBZNAKDXOA-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H13N5O4S3/c15-8-10(20)19-11(23-14(21)22)6(4-25-12(8)19)5-26-13-16-9(17-18-13)7-2-1-3-24-7/h1-3,8,12H,4-5,15H2,(H,21,22)(H,16,17,18)/t8?,12-/m0/s1.

What are the key properties of [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

[(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 411.49 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70528299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).