(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile

C26H19N5O3S — CID 135736338

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
SMILESCOc1ccccc1-n1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C26H19N5O3S/c1-34-23-13-7-6-12-21(23)31-25(33)16-8-2-3-9-18(16)30-26(31)35-15-22(32)17(14-27)24-28-19-10-4-5-11-20(19)29-24/h2-13,32H,15H2,1H3,(H,28,29)/b22-17-
InChIKeyFHZODSAYCNGIBI-XLNRJJMWSA-N
MW481.54 g/mol
LogP4.86
Rot. Bonds6

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile (PubChem CID 135736338) has the molecular formula C26H19N5O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
PubChem CID135736338
Molecular FormulaC26H19N5O3S
Molecular Weight481.54 g/mol
Exact Mass481.12
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
SMILESCOc1ccccc1-n1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C26H19N5O3S/c1-34-23-13-7-6-12-21(23)31-25(33)16-8-2-3-9-18(16)30-26(31)35-15-22(32)17(14-27)24-28-19-10-4-5-11-20(19)29-24/h2-13,32H,15H2,1H3,(H,28,29)/b22-17-
InChIKeyFHZODSAYCNGIBI-XLNRJJMWSA-N
XLogP4.86
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 4687187
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile
CID 135415497
(E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile
CID 136521102
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
2-(1H-benzimidazol-2-yl)-4-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3-hydroxybut-2-enenitrile
CID 4036503
(Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide
CID 135691214
N-(3-cyanophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4782641
N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 25481798
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
CID 135417199
N-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35657298
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 135571840
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile (CID 135736338) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile is COc1ccccc1-n1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nc2ccccc2c1=O.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?
The InChIKey is FHZODSAYCNGIBI-XLNRJJMWSA-N. The full InChI is InChI=1S/C26H19N5O3S/c1-34-23-13-7-6-12-21(23)31-25(33)16-8-2-3-9-18(16)30-26(31)35-15-22(32)17(14-27)24-28-19-10-4-5-11-20(19)29-24/h2-13,32H,15H2,1H3,(H,28,29)/b22-17-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile has a molecular weight of 481.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile is sourced from PubChem (CID 135736338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).