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

C41H43N5O9S2 — CID 19053029

About 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-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-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 19053029) has the molecular formula C41H43N5O9S2 and a molecular weight of 813.96 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-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-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 19053029
• Molecular Formula: C41H43N5O9S2
• Molecular Weight: 813.96 g/mol
• Exact Mass: 813.25
• IUPAC Name: 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-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\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C41H43N5O9S2/c1-6-32(37(49)44-38-34(39(50)54-7-2)30-20-21-45(24-33(30)57-38)40(51)55-41(3,4)5)56-29-15-11-14-27(23-29)42-36(48)31(43-35(47)26-12-9-8-10-13-26)22-25-16-18-28(19-17-25)46(52)53/h8-19,22-23,32H,6-7,20-21,24H2,1-5H3,(H,42,48)(H,43,47)(H,44,49)/b31-22+
• InChIKey: PWEUOQSCIBKCNO-DFKUXCBWSA-N
• XLogP: 8.05
• TPSA: 186.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.96
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-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-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 19053029) is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-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-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-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-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-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\c3ccc([N+](=O)[O-])cc3)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-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is PWEUOQSCIBKCNO-DFKUXCBWSA-N. The full InChI is InChI=1S/C41H43N5O9S2/c1-6-32(37(49)44-38-34(39(50)54-7-2)30-20-21-45(24-33(30)57-38)40(51)55-41(3,4)5)56-29-15-11-14-27(23-29)42-36(48)31(43-35(47)26-12-9-8-10-13-26)22-25-16-18-28(19-17-25)46(52)53/h8-19,22-23,32H,6-7,20-21,24H2,1-5H3,(H,42,48)(H,43,47)(H,44,49)/b31-22+.

What are the key properties of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-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-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 813.96 g/mol, XLogP of 8.05, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 19053029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).