(2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile

C18H13N3OS — CID 135419227

IUPAC(2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile
SMILESN#C[C@H]1C(O)=C(c2nc3ccccc3[nH]2)S[C@H]1c1ccccc1
InChIInChI=1S/C18H13N3OS/c19-10-12-15(22)17(23-16(12)11-6-2-1-3-7-11)18-20-13-8-4-5-9-14(13)21-18/h1-9,12,16,22H,(H,20,21)/t12-,16-/m0/s1
InChIKeyVITHSCXOIRUCCK-LRDDRELGSA-N
MW319.39 g/mol
LogP4.42
Rot. Bonds2

About (2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile

(2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile (PubChem CID 135419227) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is (2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile
PubChem CID135419227
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name(2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile
SMILESN#C[C@H]1C(O)=C(c2nc3ccccc3[nH]2)S[C@H]1c1ccccc1
InChIInChI=1S/C18H13N3OS/c19-10-12-15(22)17(23-16(12)11-6-2-1-3-7-11)18-20-13-8-4-5-9-14(13)21-18/h1-9,12,16,22H,(H,20,21)/t12-,16-/m0/s1
InChIKeyVITHSCXOIRUCCK-LRDDRELGSA-N
XLogP4.42
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate
CID 10499011
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
zinc;2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole;dichloride
CID 16721057
CID 161271779
CID 161271779
bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate
CID 139060997
1H-benzimidazole-2-carbonitrile
CID 843858
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
2,6-bis(1H-benzimidazol-2-yl)-4-[3,5-bis(1H-benzimidazol-2-yl)-4-hydroxyphenyl]phenol
CID 139797671

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile?
The IUPAC name of (2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile (CID 135419227) is (2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile.
What is the SMILES notation for (2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile?
The canonical SMILES for (2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile is N#C[C@H]1C(O)=C(c2nc3ccccc3[nH]2)S[C@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile?
The InChIKey is VITHSCXOIRUCCK-LRDDRELGSA-N. The full InChI is InChI=1S/C18H13N3OS/c19-10-12-15(22)17(23-16(12)11-6-2-1-3-7-11)18-20-13-8-4-5-9-14(13)21-18/h1-9,12,16,22H,(H,20,21)/t12-,16-/m0/s1.
What are the key properties of (2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile?
(2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile has a molecular weight of 319.39 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-(1H-benzimidazol-2-yl)-4-hydroxy-2-phenyl-2,3-dihydrothiophene-3-carbonitrile is sourced from PubChem (CID 135419227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).