2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C22H21N5O2S3 — CID 40798555

About 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 40798555) has the molecular formula C22H21N5O2S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 40798555
• Molecular Formula: C22H21N5O2S3
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.09
• IUPAC Name: 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCOc1ccccc1-n1nnnc1SCC(=O)N1CCc2sccc2[C@@H]1c1cccs1
• InChI: InChI=1S/C22H21N5O2S3/c1-2-29-17-7-4-3-6-16(17)27-22(23-24-25-27)32-14-20(28)26-11-9-18-15(10-13-31-18)21(26)19-8-5-12-30-19/h3-8,10,12-13,21H,2,9,11,14H2,1H3/t21-/m1/s1
• InChIKey: LPVDAQAIFKXMTM-OAQYLSRUSA-N
• XLogP: 4.45
• TPSA: 73.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 40798555) is 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCOc1ccccc1-n1nnnc1SCC(=O)N1CCc2sccc2[C@@H]1c1cccs1.

What is the InChIKey of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is LPVDAQAIFKXMTM-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21N5O2S3/c1-2-29-17-7-4-3-6-16(17)27-22(23-24-25-27)32-14-20(28)26-11-9-18-15(10-13-31-18)21(26)19-8-5-12-30-19/h3-8,10,12-13,21H,2,9,11,14H2,1H3/t21-/m1/s1.

What are the key properties of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 483.64 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 40798555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).