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

C39H35N5O4S2 — CID 19052608

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

N-[(Z)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19052608) has the molecular formula C39H35N5O4S2 and a molecular weight of 701.87 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19052608
• Molecular Formula: C39H35N5O4S2
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.21
• IUPAC Name: N-[(Z)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C39H35N5O4S2/c1-2-34(38(47)43-39-32(23-40)31-18-19-44(25-35(31)50-39)24-26-11-5-3-6-12-26)49-30-17-9-15-28(21-30)41-37(46)33(22-29-16-10-20-48-29)42-36(45)27-13-7-4-8-14-27/h3-17,20-22,34H,2,18-19,24-25H2,1H3,(H,41,46)(H,42,45)(H,43,47)/b33-22-
• InChIKey: LUVXVMYMWVHVEE-NVMPUMLXSA-N
• XLogP: 7.69
• TPSA: 127.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	7.69
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-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19052608) is N-[(Z)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2.

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

The InChIKey is LUVXVMYMWVHVEE-NVMPUMLXSA-N. The full InChI is InChI=1S/C39H35N5O4S2/c1-2-34(38(47)43-39-32(23-40)31-18-19-44(25-35(31)50-39)24-26-11-5-3-6-12-26)49-30-17-9-15-28(21-30)41-37(46)33(22-29-16-10-20-48-29)42-36(45)27-13-7-4-8-14-27/h3-17,20-22,34H,2,18-19,24-25H2,1H3,(H,41,46)(H,42,45)(H,43,47)/b33-22-.

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

N-[(Z)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 701.87 g/mol, XLogP of 7.69, 12 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-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19052608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).