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

C40H43N5O7S2 — CID 19053293

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

6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 19053293) has the molecular formula C40H43N5O7S2 and a molecular weight of 769.95 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 19053293
• Molecular Formula: C40H43N5O7S2
• Molecular Weight: 769.95 g/mol
• Exact Mass: 769.26
• IUPAC Name: 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C40H43N5O7S2/c1-6-31(36(48)44-37-33(38(49)51-7-2)29-18-20-45(24-32(29)54-37)39(50)52-40(3,4)5)53-28-17-11-16-27(22-28)42-35(47)30(21-25-13-12-19-41-23-25)43-34(46)26-14-9-8-10-15-26/h8-17,19,21-23,31H,6-7,18,20,24H2,1-5H3,(H,42,47)(H,43,46)(H,44,48)/b30-21-
• InChIKey: PFHANTWGJIUJND-OFWBYEQRSA-N
• XLogP: 7.53
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.95
LogP ≤ 5	7.53
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-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 19053293) is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

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

The canonical SMILES for 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2.

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

The InChIKey is PFHANTWGJIUJND-OFWBYEQRSA-N. The full InChI is InChI=1S/C40H43N5O7S2/c1-6-31(36(48)44-37-33(38(49)51-7-2)29-18-20-45(24-32(29)54-37)39(50)52-40(3,4)5)53-28-17-11-16-27(22-28)42-35(47)30(21-25-13-12-19-41-23-25)43-34(46)26-14-9-8-10-15-26/h8-17,19,21-23,31H,6-7,18,20,24H2,1-5H3,(H,42,47)(H,43,46)(H,44,48)/b30-21-.

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

6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 769.95 g/mol, XLogP of 7.53, 12 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-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 19053293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).