ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate

C25H23N3O3S — CID 129299344

IUPACethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nc2cc(OC)ccc2n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C25H23N3O3S/c1-5-31-23(29)25(2,3)32-24-27-20-14-17(30-4)11-13-22(20)28(24)21-12-10-16(15-26)18-8-6-7-9-19(18)21/h6-14H,5H2,1-4H3
InChIKeyOQRHKZKWFITRRR-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.49
Rot. Bonds6

About ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate

ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate (PubChem CID 129299344) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate
PubChem CID129299344
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Nameethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nc2cc(OC)ccc2n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C25H23N3O3S/c1-5-31-23(29)25(2,3)32-24-27-20-14-17(30-4)11-13-22(20)28(24)21-12-10-16(15-26)18-8-6-7-9-19(18)21/h6-14H,5H2,1-4H3
InChIKeyOQRHKZKWFITRRR-UHFFFAOYSA-N
XLogP5.49
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate?
The IUPAC name of ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate (CID 129299344) is ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1nc2cc(OC)ccc2n1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate?
The InChIKey is OQRHKZKWFITRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-5-31-23(29)25(2,3)32-24-27-20-14-17(30-4)11-13-22(20)28(24)21-12-10-16(15-26)18-8-6-7-9-19(18)21/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate?
ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate has a molecular weight of 445.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 129299344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).