2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile

C17H15N5OS — CID 3511394

IUPAC2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
SMILESCc1cc(C)nc(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C17H15N5OS/c1-10-7-11(2)20-17(19-10)24-9-15(23)12(8-18)16-21-13-5-3-4-6-14(13)22-16/h3-7,23H,9H2,1-2H3,(H,21,22)
InChIKeyVOSLNCUSZCMFIK-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.55
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile

2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile (PubChem CID 3511394) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
PubChem CID3511394
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
SMILESCc1cc(C)nc(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C17H15N5OS/c1-10-7-11(2)20-17(19-10)24-9-15(23)12(8-18)16-21-13-5-3-4-6-14(13)22-16/h3-7,23H,9H2,1-2H3,(H,21,22)
InChIKeyVOSLNCUSZCMFIK-UHFFFAOYSA-N
XLogP3.55
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 136793153
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
CID 135417199
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 2408162
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
CID 135474041
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-quinazolin-4-ylsulfanylbut-2-enenitrile
CID 5096884
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 135745347
(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135466338
2-(1H-benzimidazol-2-yl)-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 2376191
(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135796450
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
CID 135581444
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 135838294

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile (CID 3511394) is 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile is Cc1cc(C)nc(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile?
The InChIKey is VOSLNCUSZCMFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-10-7-11(2)20-17(19-10)24-9-15(23)12(8-18)16-21-13-5-3-4-6-14(13)22-16/h3-7,23H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile?
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile has a molecular weight of 337.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 3511394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).