N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide

C27H33N3O5S — CID 143335978

About N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide

N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide (PubChem CID 143335978) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide
• PubChem CID: 143335978
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide
• SMILES: CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)COCCOC1CC1C)C2
• InChI: InChI=1S/C27H33N3O5S/c1-3-34-22-7-5-4-6-19(22)8-9-25(31)29-27-21(15-28)20-10-11-30(16-24(20)36-27)26(32)17-33-12-13-35-23-14-18(23)2/h4-7,18,23H,3,8-14,16-17H2,1-2H3,(H,29,31)
• InChIKey: QDYFKUGFXDAXPV-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide?

The IUPAC name of N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide (CID 143335978) is N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide.

What is the SMILES notation for N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide?

The canonical SMILES for N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)COCCOC1CC1C)C2.

What is the InChIKey of N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide?

The InChIKey is QDYFKUGFXDAXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-3-34-22-7-5-4-6-19(22)8-9-25(31)29-27-21(15-28)20-10-11-30(16-24(20)36-27)26(32)17-33-12-13-35-23-14-18(23)2/h4-7,18,23H,3,8-14,16-17H2,1-2H3,(H,29,31).

What are the key properties of N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide?

N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide has a molecular weight of 511.64 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-[2-[2-(2-methylcyclopropyl)oxyethoxy]acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 143335978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).