(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

C27H21N5O2S — CID 137317972

IUPAC(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCn1c(/C(C#N)=C(\O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C27H21N5O2S/c1-31-23-14-8-7-13-22(23)29-25(31)20(15-28)24(33)17-35-27-30-21-12-6-5-11-19(21)26(34)32(27)16-18-9-3-2-4-10-18/h2-14,33H,16-17H2,1H3/b24-20-
InChIKeyJEEIOLRUSGPXRZ-GFMRDNFCSA-N
MW479.57 g/mol
LogP4.92
Rot. Bonds6

About (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 137317972) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
PubChem CID137317972
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC Name(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCn1c(/C(C#N)=C(\O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C27H21N5O2S/c1-31-23-14-8-7-13-22(23)29-25(31)20(15-28)24(33)17-35-27-30-21-12-6-5-11-19(21)26(34)32(27)16-18-9-3-2-4-10-18/h2-14,33H,16-17H2,1H3/b24-20-
InChIKeyJEEIOLRUSGPXRZ-GFMRDNFCSA-N
XLogP4.92
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
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'}

Analyze (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile with MolForge

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Related Compounds

(E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317961
(E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137301020
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 4687187
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 137103733
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137215298
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7449199
6-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479096
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 137317972) is (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is Cn1c(/C(C#N)=C(\O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)nc2ccccc21.
What is the InChIKey of (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The InChIKey is JEEIOLRUSGPXRZ-GFMRDNFCSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-31-23-14-8-7-13-22(23)29-25(31)20(15-28)24(33)17-35-27-30-21-12-6-5-11-19(21)26(34)32(27)16-18-9-3-2-4-10-18/h2-14,33H,16-17H2,1H3/b24-20-.
What are the key properties of (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 479.57 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 137317972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).