[(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C16H21N9O4S2 — CID 70520641

About [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 70520641) has the molecular formula C16H21N9O4S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• PubChem CID: 70520641
• Molecular Formula: C16H21N9O4S2
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.12
• IUPAC Name: [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• SMILES: CN(C)CCn1nnnc1SCC1=C(OC(=O)O)N2C(=O)C(Nc3ncc[nH]3)[C@@H]2SC1
• InChI: InChI=1S/C16H21N9O4S2/c1-23(2)5-6-24-15(20-21-22-24)31-8-9-7-30-13-10(19-14-17-3-4-18-14)11(26)25(13)12(9)29-16(27)28/h3-4,10,13H,5-8H2,1-2H3,(H,27,28)(H2,17,18,19)/t10?,13-/m0/s1
• InChIKey: VEKDJMSAPLIIRK-HQVZTVAUSA-N
• XLogP: 0.35
• TPSA: 154.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 70520641) is [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is CN(C)CCn1nnnc1SCC1=C(OC(=O)O)N2C(=O)C(Nc3ncc[nH]3)[C@@H]2SC1.

What is the InChIKey of [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The InChIKey is VEKDJMSAPLIIRK-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H21N9O4S2/c1-23(2)5-6-24-15(20-21-22-24)31-8-9-7-30-13-10(19-14-17-3-4-18-14)11(26)25(13)12(9)29-16(27)28/h3-4,10,13H,5-8H2,1-2H3,(H,27,28)(H2,17,18,19)/t10?,13-/m0/s1.

What are the key properties of [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

[(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 467.54 g/mol, XLogP of 0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70520641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).