(Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide

C29H28N4O6S — CID 68635879

About (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide

(Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide (PubChem CID 68635879) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
• PubChem CID: 68635879
• Molecular Formula: C29H28N4O6S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.17
• IUPAC Name: (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
• SMILES: N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCN(C(=O)CCc1cccnc1)C2.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C25H24N4O2S.C4H4O4/c26-15-21-20-12-14-29(24(31)11-9-19-7-4-13-27-16-19)17-22(20)32-25(21)28-23(30)10-8-18-5-2-1-3-6-18;5-3(6)1-2-4(7)8/h1-7,13,16H,8-12,14,17H2,(H,28,30);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: BQWVRFREWGKKEU-BTJKTKAUSA-N
• XLogP: 3.82
• TPSA: 160.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide?

The IUPAC name of (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide (CID 68635879) is (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide?

The canonical SMILES for (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide is N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCN(C(=O)CCc1cccnc1)C2.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide?

The InChIKey is BQWVRFREWGKKEU-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H24N4O2S.C4H4O4/c26-15-21-20-12-14-29(24(31)11-9-19-7-4-13-27-16-19)17-22(20)32-25(21)28-23(30)10-8-18-5-2-1-3-6-18;5-3(6)1-2-4(7)8/h1-7,13,16H,8-12,14,17H2,(H,28,30);1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide?

(Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide has a molecular weight of 560.63 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 68635879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).