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

C39H32FN5O3S2 — CID 19052443

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

N-[(Z)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19052443) has the molecular formula C39H32FN5O3S2 and a molecular weight of 701.85 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19052443
• Molecular Formula: C39H32FN5O3S2
• Molecular Weight: 701.85 g/mol
• Exact Mass: 701.19
• IUPAC Name: N-[(Z)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: N#Cc1c(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C39H32FN5O3S2/c40-29-16-14-26(15-17-29)20-34(43-37(47)28-10-5-2-6-11-28)38(48)42-30-12-7-13-31(21-30)49-25-36(46)44-39-33(22-41)32-18-19-45(24-35(32)50-39)23-27-8-3-1-4-9-27/h1-17,20-21H,18-19,23-25H2,(H,42,48)(H,43,47)(H,44,46)/b34-20-
• InChIKey: VLBRXNHDLCNKKW-GXBUFBABSA-N
• XLogP: 7.46
• TPSA: 114.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.85
LogP ≤ 5	7.46
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 N-[(Z)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19052443) is N-[(Z)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is N#Cc1c(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is VLBRXNHDLCNKKW-GXBUFBABSA-N. The full InChI is InChI=1S/C39H32FN5O3S2/c40-29-16-14-26(15-17-29)20-34(43-37(47)28-10-5-2-6-11-28)38(48)42-30-12-7-13-31(21-30)49-25-36(46)44-39-33(22-41)32-18-19-45(24-35(32)50-39)23-27-8-3-1-4-9-27/h1-17,20-21H,18-19,23-25H2,(H,42,48)(H,43,47)(H,44,46)/b34-20-.

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

N-[(Z)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 701.85 g/mol, XLogP of 7.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19052443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).