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

C44H42N4O9S2 — CID 19054116

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

methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19054116) has the molecular formula C44H42N4O9S2 and a molecular weight of 834.97 g/mol. Its IUPAC name is methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19054116
• Molecular Formula: C44H42N4O9S2
• Molecular Weight: 834.97 g/mol
• Exact Mass: 834.24
• IUPAC Name: methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C44H42N4O9S2/c1-26(49)48-20-19-32-37(25-48)59-43(38(32)44(53)57-5)47-42(52)39(27-13-8-6-9-14-27)58-31-18-12-17-30(23-31)45-41(51)33(46-40(50)28-15-10-7-11-16-28)21-29-22-35(55-3)36(56-4)24-34(29)54-2/h6-18,21-24,39H,19-20,25H2,1-5H3,(H,45,51)(H,46,50)(H,47,52)/b33-21+
• InChIKey: GBFAVDRLNPDPKH-QNKGDIEWSA-N
• XLogP: 7.35
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.97
LogP ≤ 5	7.35
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 methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19054116) is methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)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 methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is GBFAVDRLNPDPKH-QNKGDIEWSA-N. The full InChI is InChI=1S/C44H42N4O9S2/c1-26(49)48-20-19-32-37(25-48)59-43(38(32)44(53)57-5)47-42(52)39(27-13-8-6-9-14-27)58-31-18-12-17-30(23-31)45-41(51)33(46-40(50)28-15-10-7-11-16-28)21-29-22-35(55-3)36(56-4)24-34(29)54-2/h6-18,21-24,39H,19-20,25H2,1-5H3,(H,45,51)(H,46,50)(H,47,52)/b33-21+.

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

methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)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 834.97 g/mol, XLogP of 7.35, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)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 19054116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).