(6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C22H23N7O3S2 — CID 90143861

About (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 90143861) has the molecular formula C22H23N7O3S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
• PubChem CID: 90143861
• Molecular Formula: C22H23N7O3S2
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.13
• IUPAC Name: (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
• SMILES: COc1ccc(Cn2nnnc2C2=C(CSc3ccncc3)CS[C@@H]3[C@H](N)C(=O)N23)c(OC)c1
• InChI: InChI=1S/C22H23N7O3S2/c1-31-15-4-3-13(17(9-15)32-2)10-28-20(25-26-27-28)19-14(11-33-16-5-7-24-8-6-16)12-34-22-18(23)21(30)29(19)22/h3-9,18,22H,10-12,23H2,1-2H3/t18-,22-/m1/s1
• InChIKey: JGQDLEXGYVAEAH-XMSQKQJNSA-N
• XLogP: 1.88
• TPSA: 121.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?

The IUPAC name of (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 90143861) is (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

What is the SMILES notation for (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?

The canonical SMILES for (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is COc1ccc(Cn2nnnc2C2=C(CSc3ccncc3)CS[C@@H]3[C@H](N)C(=O)N23)c(OC)c1.

What is the InChIKey of (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?

The InChIKey is JGQDLEXGYVAEAH-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H23N7O3S2/c1-31-15-4-3-13(17(9-15)32-2)10-28-20(25-26-27-28)19-14(11-33-16-5-7-24-8-6-16)12-34-22-18(23)21(30)29(19)22/h3-9,18,22H,10-12,23H2,1-2H3/t18-,22-/m1/s1.

What are the key properties of (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?

(6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 497.61 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 90143861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).