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

C44H43N5O6S2 — CID 19051607

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

ethyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19051607) has the molecular formula C44H43N5O6S2 and a molecular weight of 801.99 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-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-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19051607
• Molecular Formula: C44H43N5O6S2
• Molecular Weight: 801.99 g/mol
• Exact Mass: 801.27
• IUPAC Name: ethyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C44H43N5O6S2/c1-5-55-44(54)38-35-23-24-49(28(2)50)27-37(35)57-43(38)47-42(53)39(30-13-8-6-9-14-30)56-34-18-12-17-32(26-34)45-41(52)36(46-40(51)31-15-10-7-11-16-31)25-29-19-21-33(22-20-29)48(3)4/h6-22,25-26,39H,5,23-24,27H2,1-4H3,(H,45,52)(H,46,51)(H,47,53)/b36-25+
• InChIKey: XTUDBWIGESYJBX-YRRMYEEHSA-N
• XLogP: 7.78
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.99
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-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-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19051607) is ethyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-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-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-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-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is XTUDBWIGESYJBX-YRRMYEEHSA-N. The full InChI is InChI=1S/C44H43N5O6S2/c1-5-55-44(54)38-35-23-24-49(28(2)50)27-37(35)57-43(38)47-42(53)39(30-13-8-6-9-14-30)56-34-18-12-17-32(26-34)45-41(52)36(46-40(51)31-15-10-7-11-16-31)25-29-19-21-33(22-20-29)48(3)4/h6-22,25-26,39H,5,23-24,27H2,1-4H3,(H,45,52)(H,46,51)(H,47,53)/b36-25+.

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

ethyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 801.99 g/mol, XLogP of 7.78, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19051607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).