ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate

C19H25N3O2S — CID 142159656

IUPACethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2SC)/C(=C/N)C(N)=N1
InChIInChI=1S/C19H25N3O2S/c1-4-8-14-17(19(23)24-5-2)16(13(11-20)18(21)22-14)12-9-6-7-10-15(12)25-3/h6-7,9-11,16H,4-5,8,20H2,1-3H3,(H2,21,22)/b13-11-
InChIKeyNIEQWIMZCLAVDM-QBFSEMIESA-N
MW359.50 g/mol
LogP3.32
Rot. Bonds6

About ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate

ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate (PubChem CID 142159656) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate
PubChem CID142159656
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Nameethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2SC)/C(=C/N)C(N)=N1
InChIInChI=1S/C19H25N3O2S/c1-4-8-14-17(19(23)24-5-2)16(13(11-20)18(21)22-14)12-9-6-7-10-15(12)25-3/h6-7,9-11,16H,4-5,8,20H2,1-3H3,(H2,21,22)/b13-11-
InChIKeyNIEQWIMZCLAVDM-QBFSEMIESA-N
XLogP3.32
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173588
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2,5-dimethoxyphenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173483
1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane
CID 142159711
ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate
CID 142173532
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate
CID 142173494
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 86746709
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
diethyl 2-(2-methylsulfanylanilino)propanedioate
CID 15142020
ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
CID 134641012
ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate
CID 101451881
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate (CID 142159656) is ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccccc2SC)/C(=C/N)C(N)=N1.
What is the InChIKey of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate?
The InChIKey is NIEQWIMZCLAVDM-QBFSEMIESA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-4-8-14-17(19(23)24-5-2)16(13(11-20)18(21)22-14)12-9-6-7-10-15(12)25-3/h6-7,9-11,16H,4-5,8,20H2,1-3H3,(H2,21,22)/b13-11-.
What are the key properties of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate?
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate has a molecular weight of 359.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 142159656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).