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

C45H44N4O8S2 — CID 19054315

About 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-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-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 19054315) has the molecular formula C45H44N4O8S2 and a molecular weight of 833.00 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-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-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 19054315
• Molecular Formula: C45H44N4O8S2
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.26
• IUPAC Name: 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-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\c3ccc(OCc4ccccc4)cc3)NC(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C45H44N4O8S2/c1-45(2,3)57-44(54)49-23-22-35-37(26-49)59-42(39(35)43(53)55-4)48-38(50)28-58-34-17-11-16-32(25-34)46-41(52)36(47-40(51)31-14-9-6-10-15-31)24-29-18-20-33(21-19-29)56-27-30-12-7-5-8-13-30/h5-21,24-25H,22-23,26-28H2,1-4H3,(H,46,52)(H,47,51)(H,48,50)/b36-24+
• InChIKey: HXUBAVRYPYJMND-XBQJKBNESA-N
• XLogP: 8.55
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	8.55
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-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-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-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 19054315) is 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-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-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-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-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-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\c3ccc(OCc4ccccc4)cc3)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-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is HXUBAVRYPYJMND-XBQJKBNESA-N. The full InChI is InChI=1S/C45H44N4O8S2/c1-45(2,3)57-44(54)49-23-22-35-37(26-49)59-42(39(35)43(53)55-4)48-38(50)28-58-34-17-11-16-32(25-34)46-41(52)36(47-40(51)31-14-9-6-10-15-31)24-29-18-20-33(21-19-29)56-27-30-12-7-5-8-13-30/h5-21,24-25H,22-23,26-28H2,1-4H3,(H,46,52)(H,47,51)(H,48,50)/b36-24+.

What are the key properties of 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-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-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 833.00 g/mol, XLogP of 8.55, 13 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-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 19054315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).