4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C21H21N5O3S2 — CID 53292723

About 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53292723) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53292723
• Molecular Formula: C21H21N5O3S2
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.11
• IUPAC Name: 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
• SMILES: CC(Sc1c([O-])on[n+]1C)C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C21H21N5O3S2/c1-13(30-20-21(28)29-24-25(20)2)18(27)23-19-16(10-22)15-8-9-26(12-17(15)31-19)11-14-6-4-3-5-7-14/h3-7,13H,8-9,11-12H2,1-2H3,(H-,23,24,27,28)
• InChIKey: XWBRMLKEPMVSDS-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 109.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53292723) is 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is CC(Sc1c([O-])on[n+]1C)C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2.

What is the InChIKey of 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is XWBRMLKEPMVSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-13(30-20-21(28)29-24-25(20)2)18(27)23-19-16(10-22)15-8-9-26(12-17(15)31-19)11-14-6-4-3-5-7-14/h3-7,13H,8-9,11-12H2,1-2H3,(H-,23,24,27,28).

What are the key properties of 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 455.57 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).