[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C17H16N2O2S — CID 154759899

IUPAC[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CC=C(c2ccc(O)cc2)CC1
InChIInChI=1S/C17H16N2O2S/c20-14-5-3-12(4-6-14)13-7-10-19(11-8-13)17(21)15-2-1-9-18-16(15)22/h1-7,9,20H,8,10-11H2,(H,18,22)
InChIKeyNMZCQSFAAYIXGF-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.38
Rot. Bonds2

About [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 154759899) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID154759899
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CC=C(c2ccc(O)cc2)CC1
InChIInChI=1S/C17H16N2O2S/c20-14-5-3-12(4-6-14)13-7-10-19(11-8-13)17(21)15-2-1-9-18-16(15)22/h1-7,9,20H,8,10-11H2,(H,18,22)
InChIKeyNMZCQSFAAYIXGF-UHFFFAOYSA-N
XLogP3.38
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 43046682
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 51329444
6-(furan-2-yl)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1H-pyridin-2-one
CID 71883426
4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2H-phthalazin-1-one
CID 71943929
(3,4-dimethylphenyl)-[2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]methanone
CID 112811513
(5-bromo-2-iodophenyl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112802745
(5-chlorothiophen-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 167849084
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112802805
[5-hydroxy-2-(trifluoromethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 99792639
(2-methylsulfanylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 18106500
1-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]imidazolidin-2-one
CID 71892507
(5-chloro-4-iodo-2-methoxyphenyl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112823992

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 154759899) is [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is O=C(c1ccc[nH]c1=S)N1CC=C(c2ccc(O)cc2)CC1.
What is the InChIKey of [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is NMZCQSFAAYIXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-14-5-3-12(4-6-14)13-7-10-19(11-8-13)17(21)15-2-1-9-18-16(15)22/h1-7,9,20H,8,10-11H2,(H,18,22).
What are the key properties of [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 312.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 154759899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).