ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C40H42N4O9S2 — CID 19054148

About ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19054148) has the molecular formula C40H42N4O9S2 and a molecular weight of 786.93 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19054148
• Molecular Formula: C40H42N4O9S2
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.24
• IUPAC Name: ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)NC(=O)c3ccccc3)c2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C40H42N4O9S2/c1-7-53-40(49)34-29-16-17-44(24(3)45)22-33(29)55-39(34)43-36(46)23(2)54-28-15-11-14-27(21-28)41-38(48)30(42-37(47)26-12-9-8-10-13-26)18-25-19-31(50-4)35(52-6)32(20-25)51-5/h8-15,18-21,23H,7,16-17,22H2,1-6H3,(H,41,48)(H,42,47)(H,43,46)/b30-18+
• InChIKey: PPWFWZLYSBZBGO-UXHLAJHPSA-N
• XLogP: 6.38
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.93
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19054148) is ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)NC(=O)c3ccccc3)c2)sc2c1CCN(C(C)=O)C2.

What is the InChIKey of ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is PPWFWZLYSBZBGO-UXHLAJHPSA-N. The full InChI is InChI=1S/C40H42N4O9S2/c1-7-53-40(49)34-29-16-17-44(24(3)45)22-33(29)55-39(34)43-36(46)23(2)54-28-15-11-14-27(21-28)41-38(48)30(42-37(47)26-12-9-8-10-13-26)18-25-19-31(50-4)35(52-6)32(20-25)51-5/h8-15,18-21,23H,7,16-17,22H2,1-6H3,(H,41,48)(H,42,47)(H,43,46)/b30-18+.

What are the key properties of ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 786.93 g/mol, XLogP of 6.38, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19054148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).