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

C20H22N2O4S — CID 43046682

IUPAC(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOc1cc(OC)c(C2=CCN(C(=O)c3ccc[nH]c3=S)CC2)c(OC)c1
InChIInChI=1S/C20H22N2O4S/c1-24-14-11-16(25-2)18(17(12-14)26-3)13-6-9-22(10-7-13)20(23)15-5-4-8-21-19(15)27/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,21,27)
InChIKeyBQBZJEXWMFVBLU-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.70
Rot. Bonds5

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

(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 43046682) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID43046682
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOc1cc(OC)c(C2=CCN(C(=O)c3ccc[nH]c3=S)CC2)c(OC)c1
InChIInChI=1S/C20H22N2O4S/c1-24-14-11-16(25-2)18(17(12-14)26-3)13-6-9-22(10-7-13)20(23)15-5-4-8-21-19(15)27/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,21,27)
InChIKeyBQBZJEXWMFVBLU-UHFFFAOYSA-N
XLogP3.70
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 33264904
(3-hydroxynaphthalen-2-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 42280880
(2,5-dichlorophenyl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 33264956
[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 154759899
1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone
CID 33265215
(7-methoxy-2-methylquinolin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 42281291
(2-chloro-4-nitrophenyl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 42280913
(2,6-dimethylquinolin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24572845
2-methyl-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 17451041
3-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 24675717
quinolin-2-yl-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 42280881
(2-chlorocyclohexen-1-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 71899480

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 43046682) is (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is COc1cc(OC)c(C2=CCN(C(=O)c3ccc[nH]c3=S)CC2)c(OC)c1.
What is the InChIKey of (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is BQBZJEXWMFVBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-24-14-11-16(25-2)18(17(12-14)26-3)13-6-9-22(10-7-13)20(23)15-5-4-8-21-19(15)27/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,21,27).
What are the key properties of (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 386.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 43046682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).