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

C25H25N7O5S2 — CID 90143895

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

prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-en-7-yl]carbamate (PubChem CID 90143895) has the molecular formula C25H25N7O5S2 and a molecular weight of 567.65 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-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-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-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-en-7-yl]carbamate
• PubChem CID: 90143895
• Molecular Formula: C25H25N7O5S2
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.14
• IUPAC Name: prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-en-7-yl]carbamate
• SMILES: C=CCOC(=O)N[C@@H]1C(=O)N2C(c3nnnn3Cc3ccc(OC)cc3OC)C(Sc3ccncc3)=CS[C@H]12
• InChI: InChI=1S/C25H25N7O5S2/c1-4-11-37-25(34)27-20-23(33)32-21(19(14-38-24(20)32)39-17-7-9-26-10-8-17)22-28-29-30-31(22)13-15-5-6-16(35-2)12-18(15)36-3/h4-10,12,14,20-21,24H,1,11,13H2,2-3H3,(H,27,34)/t20-,21?,24-/m1/s1
• InChIKey: UXKSMTZXHUQOCA-JUOXGZAWSA-N
• XLogP: 3.00
• TPSA: 133.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	3.00
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-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-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-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-en-7-yl]carbamate (CID 90143895) is prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-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-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-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-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-en-7-yl]carbamate is C=CCOC(=O)N[C@@H]1C(=O)N2C(c3nnnn3Cc3ccc(OC)cc3OC)C(Sc3ccncc3)=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-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-en-7-yl]carbamate?

The InChIKey is UXKSMTZXHUQOCA-JUOXGZAWSA-N. The full InChI is InChI=1S/C25H25N7O5S2/c1-4-11-37-25(34)27-20-23(33)32-21(19(14-38-24(20)32)39-17-7-9-26-10-8-17)22-28-29-30-31(22)13-15-5-6-16(35-2)12-18(15)36-3/h4-10,12,14,20-21,24H,1,11,13H2,2-3H3,(H,27,34)/t20-,21?,24-/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-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-en-7-yl]carbamate?

prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-en-7-yl]carbamate has a molecular weight of 567.65 g/mol, XLogP of 3.00, 10 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-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-3-en-7-yl]carbamate is sourced from PubChem (CID 90143895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).