(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate

C20H19N3O2S — CID 7133782

IUPAC(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
SMILESCCCn1c(SCC(=O)OCc2ccc(C#N)cc2)nc2ccccc21
InChIInChI=1S/C20H19N3O2S/c1-2-11-23-18-6-4-3-5-17(18)22-20(23)26-14-19(24)25-13-16-9-7-15(12-21)8-10-16/h3-10H,2,11,13-14H2,1H3
InChIKeyQAYYKLKRIIMVSG-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.15
Rot. Bonds7

About (4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate

(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate (PubChem CID 7133782) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
PubChem CID7133782
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
SMILESCCCn1c(SCC(=O)OCc2ccc(C#N)cc2)nc2ccccc21
InChIInChI=1S/C20H19N3O2S/c1-2-11-23-18-6-4-3-5-17(18)22-20(23)26-14-19(24)25-13-16-9-7-15(12-21)8-10-16/h3-10H,2,11,13-14H2,1H3
InChIKeyQAYYKLKRIIMVSG-UHFFFAOYSA-N
XLogP4.15
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133772
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133747
[2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133796
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133770
(4-cyanophenyl)methyl 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate
CID 4797619
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
(2S)-2-(1-propylbenzimidazol-2-yl)sulfanylpropanamide
CID 40730768
2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid
CID 135354759
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 17017814
3-(2-propylsulfanylbenzimidazol-1-yl)propanehydrazide
CID 134824089

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The IUPAC name of (4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate (CID 7133782) is (4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate is CCCn1c(SCC(=O)OCc2ccc(C#N)cc2)nc2ccccc21.
What is the InChIKey of (4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The InChIKey is QAYYKLKRIIMVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-2-11-23-18-6-4-3-5-17(18)22-20(23)26-14-19(24)25-13-16-9-7-15(12-21)8-10-16/h3-10H,2,11,13-14H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate has a molecular weight of 365.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 7133782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).