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

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 58152118) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID	58152118
Molecular Formula	C24H25N3O4S
Molecular Weight	451.55 g/mol
Exact Mass	451.16
IUPAC Name	[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILES	N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC[C@H]1CO)C2
InChI	InChI=1S/C24H25N3O4S/c25-13-21-20-8-7-19(31-24(30)27-10-2-4-17(27)15-28)12-23(20)32-22(21)11-18(29)6-5-16-3-1-9-26-14-16/h1,3,5-6,9,14,17,19,28H,2,4,7-8,10-12,15H2/b6-5+/t17-,19?/m0/s1
InChIKey	ZPTQEJXPJBCORQ-WXUAQNGQSA-N
XLogP	3.29
TPSA	103.52 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 58152118) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC[C@H]1CO)C2.

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

The InChIKey is ZPTQEJXPJBCORQ-WXUAQNGQSA-N. The full InChI is InChI=1S/C24H25N3O4S/c25-13-21-20-8-7-19(31-24(30)27-10-2-4-17(27)15-28)12-23(20)32-22(21)11-18(29)6-5-16-3-1-9-26-14-16/h1,3,5-6,9,14,17,19,28H,2,4,7-8,10-12,15H2/b6-5+/t17-,19?/m0/s1.

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58152118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).