N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C43H40N4O3S2 — CID 19321784

About N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19321784) has the molecular formula C43H40N4O3S2 and a molecular weight of 724.95 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19321784
• Molecular Formula: C43H40N4O3S2
• Molecular Weight: 724.95 g/mol
• Exact Mass: 724.25
• IUPAC Name: N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccccc4)NC(=O)c4ccccc4)c3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C43H40N4O3S2/c1-43(2,3)31-22-23-34-35(27-44)42(52-37(34)25-31)47-41(50)38(29-16-9-5-10-17-29)51-33-21-13-20-32(26-33)45-40(49)36(24-28-14-7-4-8-15-28)46-39(48)30-18-11-6-12-19-30/h4-21,24,26,31,38H,22-23,25H2,1-3H3,(H,45,49)(H,46,48)(H,47,50)/b36-24-
• InChIKey: UAJJDJBGKSAXOC-IBTHDSTKSA-N
• XLogP: 9.65
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.95
LogP ≤ 5	9.65
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-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19321784) is N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CC(C)(C)C1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccccc4)NC(=O)c4ccccc4)c3)c3ccccc3)c2C#N)C1.

What is the InChIKey of N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is UAJJDJBGKSAXOC-IBTHDSTKSA-N. The full InChI is InChI=1S/C43H40N4O3S2/c1-43(2,3)31-22-23-34-35(27-44)42(52-37(34)25-31)47-41(50)38(29-16-9-5-10-17-29)51-33-21-13-20-32(26-33)45-40(49)36(24-28-14-7-4-8-15-28)46-39(48)30-18-11-6-12-19-30/h4-21,24,26,31,38H,22-23,25H2,1-3H3,(H,45,49)(H,46,48)(H,47,50)/b36-24-.

What are the key properties of N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 724.95 g/mol, XLogP of 9.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).