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

C38H38N4O9S2 — CID 19054050

About methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]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]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19054050) has the molecular formula C38H38N4O9S2 and a molecular weight of 758.88 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]sulfanylacetyl]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]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19054050
• Molecular Formula: C38H38N4O9S2
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.21
• IUPAC Name: methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C38H38N4O9S2/c1-22(43)42-15-14-27-32(20-42)53-37(34(27)38(47)51-5)41-33(44)21-52-26-13-9-12-25(18-26)39-36(46)28(40-35(45)23-10-7-6-8-11-23)16-24-17-30(49-3)31(50-4)19-29(24)48-2/h6-13,16-19H,14-15,20-21H2,1-5H3,(H,39,46)(H,40,45)(H,41,44)/b28-16+
• InChIKey: XCOFCYRKRJJPPU-LQKURTRISA-N
• XLogP: 5.61
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	5.61
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]sulfanylacetyl]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]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19054050) is methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]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]sulfanylacetyl]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]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)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]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is XCOFCYRKRJJPPU-LQKURTRISA-N. The full InChI is InChI=1S/C38H38N4O9S2/c1-22(43)42-15-14-27-32(20-42)53-37(34(27)38(47)51-5)41-33(44)21-52-26-13-9-12-25(18-26)39-36(46)28(40-35(45)23-10-7-6-8-11-23)16-24-17-30(49-3)31(50-4)19-29(24)48-2/h6-13,16-19H,14-15,20-21H2,1-5H3,(H,39,46)(H,40,45)(H,41,44)/b28-16+.

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]sulfanylacetyl]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]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 758.88 g/mol, XLogP of 5.61, 13 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]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19054050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).