N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C43H41N5O6S2 — CID 19054126

About N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19054126) has the molecular formula C43H41N5O6S2 and a molecular weight of 787.96 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19054126
• Molecular Formula: C43H41N5O6S2
• Molecular Weight: 787.96 g/mol
• Exact Mass: 787.25
• IUPAC Name: N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)c2)cc(OC)c1OC
• InChI: InChI=1S/C43H41N5O6S2/c1-27(40(49)47-43-34(24-44)33-18-19-48(26-38(33)56-43)25-28-12-7-5-8-13-28)55-32-17-11-16-31(23-32)45-42(51)35(46-41(50)30-14-9-6-10-15-30)20-29-21-36(52-2)39(54-4)37(22-29)53-3/h5-17,20-23,27H,18-19,25-26H2,1-4H3,(H,45,51)(H,46,50)(H,47,49)/b35-20+
• InChIKey: PWWGFCJKUSIGNV-JEPNHJGPSA-N
• XLogP: 7.73
• TPSA: 142.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.96
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19054126) is N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)c2)cc(OC)c1OC.

What is the InChIKey of N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is PWWGFCJKUSIGNV-JEPNHJGPSA-N. The full InChI is InChI=1S/C43H41N5O6S2/c1-27(40(49)47-43-34(24-44)33-18-19-48(26-38(33)56-43)25-28-12-7-5-8-13-28)55-32-17-11-16-31(23-32)45-42(51)35(46-41(50)30-14-9-6-10-15-30)20-29-21-36(52-2)39(54-4)37(22-29)53-3/h5-17,20-23,27H,18-19,25-26H2,1-4H3,(H,45,51)(H,46,50)(H,47,49)/b35-20+.

What are the key properties of N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 787.96 g/mol, XLogP of 7.73, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19054126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).