(E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile

C22H18ClN5O3S — CID 136521102

IUPAC(E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile
SMILESCOCCn1c(SC/C(O)=C(/C#N)c2nc3ccccc3[nH]2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H18ClN5O3S/c1-31-9-8-28-21(30)14-7-6-13(23)10-18(14)27-22(28)32-12-19(29)15(11-24)20-25-16-4-2-3-5-17(16)26-20/h2-7,10,29H,8-9,12H2,1H3,(H,25,26)/b19-15+
InChIKeySAYHZYOSGZOLQO-XDJHFCHBSA-N
MW467.94 g/mol
LogP4.16
Rot. Bonds7

About (E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile (PubChem CID 136521102) has the molecular formula C22H18ClN5O3S and a molecular weight of 467.94 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile
PubChem CID136521102
Molecular FormulaC22H18ClN5O3S
Molecular Weight467.94 g/mol
Exact Mass467.08
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile
SMILESCOCCn1c(SC/C(O)=C(/C#N)c2nc3ccccc3[nH]2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H18ClN5O3S/c1-31-9-8-28-21(30)14-7-6-13(23)10-18(14)27-22(28)32-12-19(29)15(11-24)20-25-16-4-2-3-5-17(16)26-20/h2-7,10,29H,8-9,12H2,1H3,(H,25,26)/b19-15+
InChIKeySAYHZYOSGZOLQO-XDJHFCHBSA-N
XLogP4.16
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 54.16
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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Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 2409225
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-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 135571840
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2611286
7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 16504946
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 3248609
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile
CID 135485056
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile
CID 3253049
N-benzyl-N-tert-butyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611072

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile (CID 136521102) is (E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile is COCCn1c(SC/C(O)=C(/C#N)c2nc3ccccc3[nH]2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile?
The InChIKey is SAYHZYOSGZOLQO-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H18ClN5O3S/c1-31-9-8-28-21(30)14-7-6-13(23)10-18(14)27-22(28)32-12-19(29)15(11-24)20-25-16-4-2-3-5-17(16)26-20/h2-7,10,29H,8-9,12H2,1H3,(H,25,26)/b19-15+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile has a molecular weight of 467.94 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 136521102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).