ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C20H18N6O5S — CID 135775931

IUPACethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nc1N
InChIInChI=1S/C20H18N6O5S/c1-2-30-19(29)12-8-23-20(26-17(12)22)32-10-16(28)31-9-15(27)11(7-21)18-24-13-5-3-4-6-14(13)25-18/h3-6,8,27H,2,9-10H2,1H3,(H,24,25)(H2,22,23,26)/b15-11-
InChIKeyZBCVHCRWAHRNSQ-PTNGSMBKSA-N
MW454.47 g/mol
LogP2.24
Rot. Bonds8

About ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 135775931) has the molecular formula C20H18N6O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID135775931
Molecular FormulaC20H18N6O5S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC Nameethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nc1N
InChIInChI=1S/C20H18N6O5S/c1-2-30-19(29)12-8-23-20(26-17(12)22)32-10-16(28)31-9-15(27)11(7-21)18-24-13-5-3-4-6-14(13)25-18/h3-6,8,27H,2,9-10H2,1H3,(H,24,25)(H2,22,23,26)/b15-11-
InChIKeyZBCVHCRWAHRNSQ-PTNGSMBKSA-N
XLogP2.24
TPSA177.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 136793153
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 135773614
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 135724713
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 135719889
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 40673209
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135745293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 135775931) is ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is ZBCVHCRWAHRNSQ-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H18N6O5S/c1-2-30-19(29)12-8-23-20(26-17(12)22)32-10-16(28)31-9-15(27)11(7-21)18-24-13-5-3-4-6-14(13)25-18/h3-6,8,27H,2,9-10H2,1H3,(H,24,25)(H2,22,23,26)/b15-11-.
What are the key properties of ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 454.47 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 135775931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).