2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate

C20H15N2O3S- — CID 172675950

IUPAC2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(Sc1ccncc1Oc1ccc(C#N)c2ccccc12)C(=O)[O-]
InChIInChI=1S/C20H16N2O3S/c1-20(2,19(23)24)26-18-9-10-22-12-17(18)25-16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)/p-1
InChIKeyKJMDYFNVOSQBSK-UHFFFAOYSA-M
MW363.42 g/mol
LogP3.52
Rot. Bonds5

About 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate

2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate (PubChem CID 172675950) has the molecular formula C20H15N2O3S- and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate
PubChem CID172675950
Molecular FormulaC20H15N2O3S-
Molecular Weight363.42 g/mol
Exact Mass363.08
IUPAC Name2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(Sc1ccncc1Oc1ccc(C#N)c2ccccc12)C(=O)[O-]
InChIInChI=1S/C20H16N2O3S/c1-20(2,19(23)24)26-18-9-10-22-12-17(18)25-16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)/p-1
InChIKeyKJMDYFNVOSQBSK-UHFFFAOYSA-M
XLogP3.52
TPSA86.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate with MolForge

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Related Compounds

4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate
CID 172638162
4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
CID 130328145
3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid
CID 118902130
ethyl 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoate
CID 67058116
tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate
CID 131985784
3-(2-cyano-4-methylphenoxy)pyridine-4-carboxylic acid
CID 114017513
2-(5-aminoisoquinolin-6-yl)oxybenzonitrile
CID 106948597
[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate
CID 152709778
4-(trifluoromethoxy)naphthalene-1-carbonitrile
CID 118819268
4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane
CID 145267272
methyl 5-cyanoisoquinoline-1-carboxylate
CID 82572062
2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 130176368

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate?
The IUPAC name of 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate (CID 172675950) is 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate is CC(C)(Sc1ccncc1Oc1ccc(C#N)c2ccccc12)C(=O)[O-].
What is the InChIKey of 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate?
The InChIKey is KJMDYFNVOSQBSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N2O3S/c1-20(2,19(23)24)26-18-9-10-22-12-17(18)25-16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)/p-1.
What are the key properties of 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate?
2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate has a molecular weight of 363.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 172675950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).