[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H20N4O4 — CID 135725607

IUPAC[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C21H20N4O4/c1-10-17(12(3)26)11(2)23-18(10)21(28)29-13(4)19(27)14(9-22)20-24-15-7-5-6-8-16(15)25-20/h5-8,13,23,27H,1-4H3,(H,24,25)/b19-14-/t13-/m0/s1
InChIKeyRLTDGTIZPCCIIY-ISNHLSKGSA-N
MW392.42 g/mol
LogP3.75
Rot. Bonds5

About [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 135725607) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID135725607
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C21H20N4O4/c1-10-17(12(3)26)11(2)23-18(10)21(28)29-13(4)19(27)14(9-22)20-24-15-7-5-6-8-16(15)25-20/h5-8,13,23,27H,1-4H3,(H,24,25)/b19-14-/t13-/m0/s1
InChIKeyRLTDGTIZPCCIIY-ISNHLSKGSA-N
XLogP3.75
TPSA131.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
CID 135720110
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
CID 135836633
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate
CID 135702715
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 135815772
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 135757044
[(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
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 135846304
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 135718143
1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500468
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 135777656
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 135841296

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 135725607) is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C.
What is the InChIKey of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RLTDGTIZPCCIIY-ISNHLSKGSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-10-17(12(3)26)11(2)23-18(10)21(28)29-13(4)19(27)14(9-22)20-24-15-7-5-6-8-16(15)25-20/h5-8,13,23,27H,1-4H3,(H,24,25)/b19-14-/t13-/m0/s1.
What are the key properties of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135725607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).