ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate

C24H21N3O2S — CID 7250668

IUPACethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1cc(CC)c(C#N)c2nc3ccccc3n12)c1ccccc1
InChIInChI=1S/C24H21N3O2S/c1-3-16-14-21(30-22(24(28)29-4-2)17-10-6-5-7-11-17)27-20-13-9-8-12-19(20)26-23(27)18(16)15-25/h5-14,22H,3-4H2,1-2H3/t22-/m0/s1
InChIKeyUHGCQFAWMXNOSJ-QFIPXVFZSA-N
MW415.52 g/mol
LogP5.32
Rot. Bonds6

About ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate

ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate (PubChem CID 7250668) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
PubChem CID7250668
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Nameethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1cc(CC)c(C#N)c2nc3ccccc3n12)c1ccccc1
InChIInChI=1S/C24H21N3O2S/c1-3-16-14-21(30-22(24(28)29-4-2)17-10-6-5-7-11-17)27-20-13-9-8-12-19(20)26-23(27)18(16)15-25/h5-14,22H,3-4H2,1-2H3/t22-/m0/s1
InChIKeyUHGCQFAWMXNOSJ-QFIPXVFZSA-N
XLogP5.32
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250691
propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 7250634
(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
CID 7250660
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 6984555
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 7250701
1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250626
3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid
CID 25372136
N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 7250616
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7043764
3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250649
N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide
CID 112795701
ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
CID 122225994

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate (CID 7250668) is ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate is CCOC(=O)[C@@H](Sc1cc(CC)c(C#N)c2nc3ccccc3n12)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate?
The InChIKey is UHGCQFAWMXNOSJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-3-16-14-21(30-22(24(28)29-4-2)17-10-6-5-7-11-17)27-20-13-9-8-12-19(20)26-23(27)18(16)15-25/h5-14,22H,3-4H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate?
ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate has a molecular weight of 415.52 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate is sourced from PubChem (CID 7250668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).