N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C41H38N4O3S2 — CID 19052838

About N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19052838) has the molecular formula C41H38N4O3S2 and a molecular weight of 698.91 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19052838
• Molecular Formula: C41H38N4O3S2
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.24
• IUPAC Name: N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4cccc5ccccc45)NC(=O)c4ccccc4)c3)c2C#N)C1
• InChI: InChI=1S/C41H38N4O3S2/c1-41(2,3)29-19-20-33-34(24-42)40(50-36(33)22-29)45-37(46)25-49-31-17-10-16-30(23-31)43-39(48)35(44-38(47)27-12-5-4-6-13-27)21-28-15-9-14-26-11-7-8-18-32(26)28/h4-18,21,23,29H,19-20,22,25H2,1-3H3,(H,43,48)(H,44,47)(H,45,46)/b35-21+
• InChIKey: POWXJEWJKWHHPX-XICOUIIWSA-N
• XLogP: 9.06
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19052838) is N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is CC(C)(C)C1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4cccc5ccccc45)NC(=O)c4ccccc4)c3)c2C#N)C1.

What is the InChIKey of N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is POWXJEWJKWHHPX-XICOUIIWSA-N. The full InChI is InChI=1S/C41H38N4O3S2/c1-41(2,3)29-19-20-33-34(24-42)40(50-36(33)22-29)45-37(46)25-49-31-17-10-16-30(23-31)43-39(48)35(44-38(47)27-12-5-4-6-13-27)21-28-15-9-14-26-11-7-8-18-32(26)28/h4-18,21,23,29H,19-20,22,25H2,1-3H3,(H,43,48)(H,44,47)(H,45,46)/b35-21+.

What are the key properties of N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 698.91 g/mol, XLogP of 9.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19052838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).