(E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

C22H18BrN5O2S — CID 137301020

IUPAC(E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCCn1c(SC/C(O)=C(/C#N)c2nc3ccccc3n2C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H18BrN5O2S/c1-3-28-21(30)14-10-13(23)8-9-16(14)26-22(28)31-12-19(29)15(11-24)20-25-17-6-4-5-7-18(17)27(20)2/h4-10,29H,3,12H2,1-2H3/b19-15+
InChIKeyGVCPAYRAKPDNFS-XDJHFCHBSA-N
MW496.39 g/mol
LogP4.65
Rot. Bonds5

About (E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

(E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 137301020) has the molecular formula C22H18BrN5O2S and a molecular weight of 496.39 g/mol. Its IUPAC name is (E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
PubChem CID137301020
Molecular FormulaC22H18BrN5O2S
Molecular Weight496.39 g/mol
Exact Mass495.04
IUPAC Name(E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCCn1c(SC/C(O)=C(/C#N)c2nc3ccccc3n2C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H18BrN5O2S/c1-3-28-21(30)14-10-13(23)8-9-16(14)26-22(28)31-12-19(29)15(11-24)20-25-17-6-4-5-7-18(17)27(20)2/h4-10,29H,3,12H2,1-2H3/b19-15+
InChIKeyGVCPAYRAKPDNFS-XDJHFCHBSA-N
XLogP4.65
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.65
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'}

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Related Compounds

(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317972
(E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317961
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 18078904
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 137103733
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 55468566
(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137258743
3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 7896375
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butylacetamide
CID 18078900
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 18078897
(Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137258755
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The IUPAC name of (E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 137301020) is (E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The canonical SMILES for (E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is CCn1c(SC/C(O)=C(/C#N)c2nc3ccccc3n2C)nc2ccc(Br)cc2c1=O.
What is the InChIKey of (E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The InChIKey is GVCPAYRAKPDNFS-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H18BrN5O2S/c1-3-28-21(30)14-10-13(23)8-9-16(14)26-22(28)31-12-19(29)15(11-24)20-25-17-6-4-5-7-18(17)27(20)2/h4-10,29H,3,12H2,1-2H3/b19-15+.
What are the key properties of (E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
(E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 496.39 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 137301020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).