[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate

C24H18ClN7O3S — CID 146234362

About [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate

[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate (PubChem CID 146234362) has the molecular formula C24H18ClN7O3S and a molecular weight of 519.97 g/mol. Its IUPAC name is [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate
• PubChem CID: 146234362
• Molecular Formula: C24H18ClN7O3S
• Molecular Weight: 519.97 g/mol
• Exact Mass: 519.09
• IUPAC Name: [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)s1
• InChI: InChI=1S/C24H18ClN7O3S/c1-13(33)35-23-7-6-21(36-23)18-11-26-24(28-18)20-5-3-16-8-14(9-22(34)32(16)20)17-10-15(25)2-4-19(17)31-12-27-29-30-31/h2,4,6-12,20H,3,5H2,1H3,(H,26,28)/t20-/m0/s1
• InChIKey: VSBSJSQEGMIAKJ-FQEVSTJZSA-N
• XLogP: 4.06
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.97
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate?

The IUPAC name of [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate (CID 146234362) is [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate.

What is the SMILES notation for [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate?

The canonical SMILES for [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate is CC(=O)Oc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)s1.

What is the InChIKey of [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate?

The InChIKey is VSBSJSQEGMIAKJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H18ClN7O3S/c1-13(33)35-23-7-6-21(36-23)18-11-26-24(28-18)20-5-3-16-8-14(9-22(34)32(16)20)17-10-15(25)2-4-19(17)31-12-27-29-30-31/h2,4,6-12,20H,3,5H2,1H3,(H,26,28)/t20-/m0/s1.

What are the key properties of [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate?

[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate has a molecular weight of 519.97 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophen-2-yl] acetate is sourced from PubChem (CID 146234362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).