6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C36H36N4O7S3 — CID 19053127

About 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 19053127) has the molecular formula C36H36N4O7S3 and a molecular weight of 732.91 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 19053127
• Molecular Formula: C36H36N4O7S3
• Molecular Weight: 732.91 g/mol
• Exact Mass: 732.17
• IUPAC Name: 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C36H36N4O7S3/c1-36(2,3)47-35(45)40-15-13-26-28(19-40)50-33(30(26)34(44)46-4)39-29(41)21-49-25-12-8-11-24(18-25)37-32(43)27(17-22-14-16-48-20-22)38-31(42)23-9-6-5-7-10-23/h5-12,14,16-18,20H,13,15,19,21H2,1-4H3,(H,37,43)(H,38,42)(H,39,41)/b27-17-
• InChIKey: JGEICTOQSHIFKC-PKAZHMFMSA-N
• XLogP: 7.03
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.91
LogP ≤ 5	7.03
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 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 19053127) is 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

What is the SMILES notation for 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The canonical SMILES for 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is JGEICTOQSHIFKC-PKAZHMFMSA-N. The full InChI is InChI=1S/C36H36N4O7S3/c1-36(2,3)47-35(45)40-15-13-26-28(19-40)50-33(30(26)34(44)46-4)39-29(41)21-49-25-12-8-11-24(18-25)37-32(43)27(17-22-14-16-48-20-22)38-31(42)23-9-6-5-7-10-23/h5-12,14,16-18,20H,13,15,19,21H2,1-4H3,(H,37,43)(H,38,42)(H,39,41)/b27-17-.

What are the key properties of 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 732.91 g/mol, XLogP of 7.03, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 19053127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).