[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate

C22H17N5O4 — CID 135841296

IUPAC[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESC[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H17N5O4/c1-13(20(29)15(10-23)21-25-17-8-4-5-9-18(17)26-21)31-19(28)11-27-12-24-16-7-3-2-6-14(16)22(27)30/h2-9,12-13,29H,11H2,1H3,(H,25,26)/b20-15-/t13-/m1/s1
InChIKeyPFRGMIWMSNLWHF-LKCUONQHSA-N
MW415.41 g/mol
LogP2.70
Rot. Bonds5

About [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate

[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 135841296) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID135841296
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESC[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H17N5O4/c1-13(20(29)15(10-23)21-25-17-8-4-5-9-18(17)26-21)31-19(28)11-27-12-24-16-7-3-2-6-14(16)22(27)30/h2-9,12-13,29H,11H2,1H3,(H,25,26)/b20-15-/t13-/m1/s1
InChIKeyPFRGMIWMSNLWHF-LKCUONQHSA-N
XLogP2.70
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.70
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

[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 135846304
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 135718143
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
CID 135720110
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995099
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate
CID 135427148
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 135764338
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
CID 135836633
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995179
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 135777644
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995194
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 135757044

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate (CID 135841296) is [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate is C[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is PFRGMIWMSNLWHF-LKCUONQHSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-13(20(29)15(10-23)21-25-17-8-4-5-9-18(17)26-21)31-19(28)11-27-12-24-16-7-3-2-6-14(16)22(27)30/h2-9,12-13,29H,11H2,1H3,(H,25,26)/b20-15-/t13-/m1/s1.
What are the key properties of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 415.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 135841296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).