[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate

C22H18N2O2S — CID 152709778

IUPAC[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate
SMILESN#Cc1ccc(-c2cnccc2SCOC(=O)C2CCC2)c2ccccc12
InChIInChI=1S/C22H18N2O2S/c23-12-16-8-9-19(18-7-2-1-6-17(16)18)20-13-24-11-10-21(20)27-14-26-22(25)15-4-3-5-15/h1-2,6-11,13,15H,3-5,14H2
InChIKeyZTIYHNOTQBGSEM-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.17
Rot. Bonds5

About [3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate

[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate (PubChem CID 152709778) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is [3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate.

Molecular Properties

Compound Name[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate
PubChem CID152709778
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate
SMILESN#Cc1ccc(-c2cnccc2SCOC(=O)C2CCC2)c2ccccc12
InChIInChI=1S/C22H18N2O2S/c23-12-16-8-9-19(18-7-2-1-6-17(16)18)20-13-24-11-10-21(20)27-14-26-22(25)15-4-3-5-15/h1-2,6-11,13,15H,3-5,14H2
InChIKeyZTIYHNOTQBGSEM-UHFFFAOYSA-N
XLogP5.17
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid
CID 118902130
4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
CID 130328145
8-(4-cyanonaphthalen-1-yl)-3,4-dihydro-2H-thiopyrano[3,2-c]pyridine-2-carboxylic acid
CID 141462578
S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate
CID 175156957
2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid
CID 131036257
4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile
CID 158879437
2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate
CID 172675950
1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid
CID 70650356
4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate
CID 172638162
3-naphthalen-1-ylpyridine-4-carbonitrile
CID 45123369
S-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate
CID 175166307
ethyl 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoate
CID 122582158

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate?
The IUPAC name of [3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate (CID 152709778) is [3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate.
What is the SMILES notation for [3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate?
The canonical SMILES for [3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate is N#Cc1ccc(-c2cnccc2SCOC(=O)C2CCC2)c2ccccc12.
What is the InChIKey of [3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate?
The InChIKey is ZTIYHNOTQBGSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c23-12-16-8-9-19(18-7-2-1-6-17(16)18)20-13-24-11-10-21(20)27-14-26-22(25)15-4-3-5-15/h1-2,6-11,13,15H,3-5,14H2.
What are the key properties of [3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate?
[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate has a molecular weight of 374.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate is sourced from PubChem (CID 152709778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).