(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile

C19H19N4OS+ — CID 135761755

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile
SMILESN#C/C(=C(/O)C[NH+]1CCC[C@H]1c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N4OS/c20-11-13(19-21-14-5-1-2-6-15(14)22-19)17(24)12-23-9-3-7-16(23)18-8-4-10-25-18/h1-2,4-6,8,10,16,24H,3,7,9,12H2,(H,21,22)/p+1/b17-13-/t16-/m0/s1
InChIKeyGGQGQWHZMMBTEV-MUBYSKIDSA-O
MW351.46 g/mol
LogP2.84
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile (PubChem CID 135761755) has the molecular formula C19H19N4OS+ and a molecular weight of 351.46 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile
PubChem CID135761755
Molecular FormulaC19H19N4OS+
Molecular Weight351.46 g/mol
Exact Mass351.13
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile
SMILESN#C/C(=C(/O)C[NH+]1CCC[C@H]1c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N4OS/c20-11-13(19-21-14-5-1-2-6-15(14)22-19)17(24)12-23-9-3-7-16(23)18-8-4-10-25-18/h1-2,4-6,8,10,16,24H,3,7,9,12H2,(H,21,22)/p+1/b17-13-/t16-/m0/s1
InChIKeyGGQGQWHZMMBTEV-MUBYSKIDSA-O
XLogP2.84
TPSA77.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-oxolane-2-carboxylate
CID 2121271
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 135847672
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 135838294
N-(2-phenylethyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9317430
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
CID 135556541
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
CID 5091860
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
CID 66489792
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135521699
3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile
CID 135538977
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11929318

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile (CID 135761755) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile is N#C/C(=C(/O)C[NH+]1CCC[C@H]1c1cccs1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile?
The InChIKey is GGQGQWHZMMBTEV-MUBYSKIDSA-O. The full InChI is InChI=1S/C19H18N4OS/c20-11-13(19-21-14-5-1-2-6-15(14)22-19)17(24)12-23-9-3-7-16(23)18-8-4-10-25-18/h1-2,4-6,8,10,16,24H,3,7,9,12H2,(H,21,22)/p+1/b17-13-/t16-/m0/s1.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile has a molecular weight of 351.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile is sourced from PubChem (CID 135761755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).