2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate

C17H14N3O2S- — CID 6984555

IUPAC2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
SMILESCCCc1cc(SCC(=O)[O-])n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H15N3O2S/c1-2-5-11-8-15(23-10-16(21)22)20-14-7-4-3-6-13(14)19-17(20)12(11)9-18/h3-4,6-8H,2,5,10H2,1H3,(H,21,22)/p-1
InChIKeyYKEMSRCSPHMHKQ-UHFFFAOYSA-M
MW324.39 g/mol
LogP2.15
Rot. Bonds5

About 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate

2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate (PubChem CID 6984555) has the molecular formula C17H14N3O2S- and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
PubChem CID6984555
Molecular FormulaC17H14N3O2S-
Molecular Weight324.39 g/mol
Exact Mass324.08
IUPAC Name2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
SMILESCCCc1cc(SCC(=O)[O-])n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H15N3O2S/c1-2-5-11-8-15(23-10-16(21)22)20-14-7-4-3-6-13(14)19-17(20)12(11)9-18/h3-4,6-8H,2,5,10H2,1H3,(H,21,22)/p-1
InChIKeyYKEMSRCSPHMHKQ-UHFFFAOYSA-M
XLogP2.15
TPSA81.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 3905610
1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250691
1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250626
propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 7250634
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 7250701
ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
CID 7250668
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
3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid
CID 25372136
N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide
CID 112795701
1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225004

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate?
The IUPAC name of 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate (CID 6984555) is 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate.
What is the SMILES notation for 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate?
The canonical SMILES for 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate is CCCc1cc(SCC(=O)[O-])n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate?
The InChIKey is YKEMSRCSPHMHKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O2S/c1-2-5-11-8-15(23-10-16(21)22)20-14-7-4-3-6-13(14)19-17(20)12(11)9-18/h3-4,6-8H,2,5,10H2,1H3,(H,21,22)/p-1.
What are the key properties of 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate?
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate has a molecular weight of 324.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate is sourced from PubChem (CID 6984555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).