prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate

C26H27N7O5S2 — CID 90143887

About prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate

prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate (PubChem CID 90143887) has the molecular formula C26H27N7O5S2 and a molecular weight of 581.68 g/mol. Its IUPAC name is prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
• PubChem CID: 90143887
• Molecular Formula: C26H27N7O5S2
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.15
• IUPAC Name: prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
• SMILES: C=CCOC(=O)N[C@@H]1C(=O)N2C(c3nnnn3Cc3ccc(OC)cc3OC)=C(CSc3ccncc3)CS[C@H]12
• InChI: InChI=1S/C26H27N7O5S2/c1-4-11-38-26(35)28-21-24(34)33-22(17(15-40-25(21)33)14-39-19-7-9-27-10-8-19)23-29-30-31-32(23)13-16-5-6-18(36-2)12-20(16)37-3/h4-10,12,21,25H,1,11,13-15H2,2-3H3,(H,28,35)/t21-,25-/m1/s1
• InChIKey: WRGWTKXXLNYZHF-PXDATVDWSA-N
• XLogP: 2.83
• TPSA: 133.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate (CID 90143887) is prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate is C=CCOC(=O)N[C@@H]1C(=O)N2C(c3nnnn3Cc3ccc(OC)cc3OC)=C(CSc3ccncc3)CS[C@H]12.

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

The InChIKey is WRGWTKXXLNYZHF-PXDATVDWSA-N. The full InChI is InChI=1S/C26H27N7O5S2/c1-4-11-38-26(35)28-21-24(34)33-22(17(15-40-25(21)33)14-39-19-7-9-27-10-8-19)23-29-30-31-32(23)13-16-5-6-18(36-2)12-20(16)37-3/h4-10,12,21,25H,1,11,13-15H2,2-3H3,(H,28,35)/t21-,25-/m1/s1.

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

prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate has a molecular weight of 581.68 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate is sourced from PubChem (CID 90143887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).