N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C35H32N6O4S2 — CID 19053288

About N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19053288) has the molecular formula C35H32N6O4S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19053288
• Molecular Formula: C35H32N6O4S2
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.19
• IUPAC Name: N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2
• InChI: InChI=1S/C35H32N6O4S2/c1-3-30(34(45)40-35-28(19-36)27-14-16-41(22(2)42)21-31(27)47-35)46-26-13-7-12-25(18-26)38-33(44)29(17-23-9-8-15-37-20-23)39-32(43)24-10-5-4-6-11-24/h4-13,15,17-18,20,30H,3,14,16,21H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)/b29-17-
• InChIKey: YMEJRSKKXPOHIX-RHANQZHGSA-N
• XLogP: 5.84
• TPSA: 144.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19053288) is N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2.

What is the InChIKey of N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is YMEJRSKKXPOHIX-RHANQZHGSA-N. The full InChI is InChI=1S/C35H32N6O4S2/c1-3-30(34(45)40-35-28(19-36)27-14-16-41(22(2)42)21-31(27)47-35)46-26-13-7-12-25(18-26)38-33(44)29(17-23-9-8-15-37-20-23)39-32(43)24-10-5-4-6-11-24/h4-13,15,17-18,20,30H,3,14,16,21H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)/b29-17-.

What are the key properties of N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 664.81 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19053288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).