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

C19H21N3O2S2 — CID 9170934

IUPACethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=S)n(CN2CCC[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/t16-/m1/s1
InChIKeyQJBQCUIHKGHESN-MRXNPFEDSA-N
MW387.53 g/mol
LogP4.43
Rot. Bonds5

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

ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 9170934) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate
PubChem CID9170934
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Nameethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=S)n(CN2CCC[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/t16-/m1/s1
InChIKeyQJBQCUIHKGHESN-MRXNPFEDSA-N
XLogP4.43
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate
CID 3492859
ethyl (E)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate
CID 2805708
ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate
CID 6929484
ethyl (E)-2-cyano-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate
CID 6975439
ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate
CID 9170926
ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate
CID 9170927
ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate
CID 9170933
Ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate
CID 9172034
ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18086367
ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate
CID 20849643
ethyl 2-oxo-6-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28220774
ethyl 2-oxo-6-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28220775

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate (CID 9170934) is ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(=S)n(CN2CCC[C@@H]2c2cccs2)c1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is QJBQCUIHKGHESN-MRXNPFEDSA-N. 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/t16-/m1/s1.
What are the key properties of ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 387.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 9170934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).