methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate

C19H20N2O2S — CID 167162552

IUPACmethyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate
SMILESC=C(Nc1cccc(C)n1)S/C=C(\C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H20N2O2S/c1-13(16-8-10-17(11-9-16)19(22)23-4)12-24-15(3)21-18-7-5-6-14(2)20-18/h5-12H,3H2,1-2,4H3,(H,20,21)/b13-12+
InChIKeyJCFJCEQIBSOSNB-OUKQBFOZSA-N
MW340.45 g/mol
LogP4.85
Rot. Bonds6

About methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate

methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate (PubChem CID 167162552) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate
PubChem CID167162552
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Namemethyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate
SMILESC=C(Nc1cccc(C)n1)S/C=C(\C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H20N2O2S/c1-13(16-8-10-17(11-9-16)19(22)23-4)12-24-15(3)21-18-7-5-6-14(2)20-18/h5-12H,3H2,1-2,4H3,(H,20,21)/b13-12+
InChIKeyJCFJCEQIBSOSNB-OUKQBFOZSA-N
XLogP4.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate with MolForge

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Related Compounds

methyl 3-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 108799748
2-methyl-4-[(E)-1-[1-[[6-(methylamino)-2-pyridinyl]amino]ethenylsulfanyl]prop-1-en-2-yl]phenol
CID 167162541
N-(6-methyl-2-pyridinyl)-4-(methylsulfanylmethyl)benzamide
CID 18107198
3,4-diamino-N-(6-methyl-2-pyridinyl)benzamide
CID 22411201
3-methyl-N-(6-methyl-2-pyridinyl)benzamide
CID 966005
methyl 4-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 31703569
methyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 90510028
4-(4-fluorophenoxy)-N-(6-methyl-2-pyridinyl)benzamide
CID 35505697
N-(6-methyl-2-pyridinyl)propanamide
CID 5057760
ethyl N-(6-methyl-2-pyridinyl)carbamate
CID 5197559
3-benzamido-4-methyl-N-(6-methyl-2-pyridinyl)benzamide
CID 46411335
N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708615

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate (CID 167162552) is methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate is C=C(Nc1cccc(C)n1)S/C=C(\C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate?
The InChIKey is JCFJCEQIBSOSNB-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13(16-8-10-17(11-9-16)19(22)23-4)12-24-15(3)21-18-7-5-6-14(2)20-18/h5-12H,3H2,1-2,4H3,(H,20,21)/b13-12+.
What are the key properties of methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate?
methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate has a molecular weight of 340.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-1-[1-[(6-methyl-2-pyridinyl)amino]ethenylsulfanyl]prop-1-en-2-yl]benzoate is sourced from PubChem (CID 167162552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).