ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate

C21H25N3O4S — CID 9170581

IUPACethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=S)n(CN(C)Cc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C21H25N3O4S/c1-6-28-21(25)17-10-16(11-22)20(29)24(14(17)2)13-23(3)12-15-7-8-18(26-4)19(9-15)27-5/h7-10H,6,12-13H2,1-5H3
InChIKeyAFOVRTCBWUZEPF-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.68
Rot. Bonds8

About ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate

ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate (PubChem CID 9170581) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate
PubChem CID9170581
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nameethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=S)n(CN(C)Cc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C21H25N3O4S/c1-6-28-21(25)17-10-16(11-22)20(29)24(14(17)2)13-23(3)12-15-7-8-18(26-4)19(9-15)27-5/h7-10H,6,12-13H2,1-5H3
InChIKeyAFOVRTCBWUZEPF-UHFFFAOYSA-N
XLogP3.68
TPSA76.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate with MolForge

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Related Compounds

(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9170314
(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
CID 9170440
ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
CID 134644789
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9100437
N-(2-cyanophenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2657488
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
(2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium
CID 9170666
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
ethyl 2-cyano-4-iodo-5-methoxybenzoate
CID 134643414
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate (CID 9170581) is ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(=S)n(CN(C)Cc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate?
The InChIKey is AFOVRTCBWUZEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-6-28-21(25)17-10-16(11-22)20(29)24(14(17)2)13-23(3)12-15-7-8-18(26-4)19(9-15)27-5/h7-10H,6,12-13H2,1-5H3.
What are the key properties of ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate?
ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate is sourced from PubChem (CID 9170581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).