ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate

C19H22N3O2S2+ — CID 9170926

IUPACethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=S)n(C[NH+]2CCC[C@H]2c2cccs2)c1C
InChIInChI=1S/C19H21N3O2S2/c1-3-24-19(23)15-10-14(11-20)18(25)22(13(15)2)12-21-8-4-6-16(21)17-7-5-9-26-17/h5,7,9-10,16H,3-4,6,8,12H2,1-2H3/p+1/t16-/m0/s1
InChIKeyQJBQCUIHKGHESN-INIZCTEOSA-O
MW388.54 g/mol
LogP3.01
Rot. Bonds5

About ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 9170926) has the molecular formula C19H22N3O2S2+ and a molecular weight of 388.54 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate
PubChem CID9170926
Molecular FormulaC19H22N3O2S2+
Molecular Weight388.54 g/mol
Exact Mass388.11
IUPAC Nameethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=S)n(C[NH+]2CCC[C@H]2c2cccs2)c1C
InChIInChI=1S/C19H21N3O2S2/c1-3-24-19(23)15-10-14(11-20)18(25)22(13(15)2)12-21-8-4-6-16(21)17-7-5-9-26-17/h5,7,9-10,16H,3-4,6,8,12H2,1-2H3/p+1/t16-/m0/s1
InChIKeyQJBQCUIHKGHESN-INIZCTEOSA-O
XLogP3.01
TPSA59.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate (CID 9170926) is ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(=S)n(C[NH+]2CCC[C@H]2c2cccs2)c1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is QJBQCUIHKGHESN-INIZCTEOSA-O. The full InChI is InChI=1S/C19H21N3O2S2/c1-3-24-19(23)15-10-14(11-20)18(25)22(13(15)2)12-21-8-4-6-16(21)17-7-5-9-26-17/h5,7,9-10,16H,3-4,6,8,12H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 388.54 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 9170926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).