1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

About 1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 58152241) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name	1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID	58152241
Molecular Formula	C25H25N3O5S
Molecular Weight	479.56 g/mol
Exact Mass	479.15
IUPAC Name	1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILES	COC(=O)[C@@H]1CCCN1C(=O)OC1CCc2c(sc(CC(=O)/C=C/c3cccnc3)c2C#N)C1
InChI	InChI=1S/C25H25N3O5S/c1-32-24(30)21-5-3-11-28(21)25(31)33-18-8-9-19-20(14-26)22(34-23(19)13-18)12-17(29)7-6-16-4-2-10-27-15-16/h2,4,6-7,10,15,18,21H,3,5,8-9,11-13H2,1H3/b7-6+/t18?,21-/m0/s1
InChIKey	XXBQAMJJVRGLKW-OJXANCHUSA-N
XLogP	3.47
TPSA	109.59 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 58152241) is 1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCCN1C(=O)OC1CCc2c(sc(CC(=O)/C=C/c3cccnc3)c2C#N)C1.

What is the InChIKey of 1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is XXBQAMJJVRGLKW-OJXANCHUSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-32-24(30)21-5-3-11-28(21)25(31)33-18-8-9-19-20(14-26)22(34-23(19)13-18)12-17(29)7-6-16-4-2-10-27-15-16/h2,4,6-7,10,15,18,21H,3,5,8-9,11-13H2,1H3/b7-6+/t18?,21-/m0/s1.

What are the key properties of 1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 479.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58152241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).