ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C28H28N4O4S2 — CID 2492219

About ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 2492219) has the molecular formula C28H28N4O4S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 2492219
• Molecular Formula: C28H28N4O4S2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.16
• IUPAC Name: ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)o2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C28H28N4O4S2/c1-3-35-27(34)23-21-14-15-32(16-19-10-6-4-7-11-19)17-22(21)38-26(23)29-24(33)18(2)37-28-31-30-25(36-28)20-12-8-5-9-13-20/h4-13,18H,3,14-17H2,1-2H3,(H,29,33)/t18-/m0/s1
• InChIKey: KFKWLYAJWSANGH-SFHVURJKSA-N
• XLogP: 5.65
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 2492219) is ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)o2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is KFKWLYAJWSANGH-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28N4O4S2/c1-3-35-27(34)23-21-14-15-32(16-19-10-6-4-7-11-19)17-22(21)38-26(23)29-24(33)18(2)37-28-31-30-25(36-28)20-12-8-5-9-13-20/h4-13,18H,3,14-17H2,1-2H3,(H,29,33)/t18-/m0/s1.

What are the key properties of ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 548.69 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 2492219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).