ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate

C17H19N3O2S2 — CID 9446171

IUPACethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H19N3O2S2/c1-2-22-17(21)15-12(11(9-18)16(19)24-15)10-20-7-3-5-13(20)14-6-4-8-23-14/h4,6,8,13H,2-3,5,7,10,19H2,1H3/t13-/m1/s1
InChIKeyYFBRRSHJNSUPKE-CYBMUJFWSA-N
MW361.49 g/mol
LogP3.78
Rot. Bonds5

About ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 9446171) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate
PubChem CID9446171
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Nameethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H19N3O2S2/c1-2-22-17(21)15-12(11(9-18)16(19)24-15)10-20-7-3-5-13(20)14-6-4-8-23-14/h4,6,8,13H,2-3,5,7,10,19H2,1H3/t13-/m1/s1
InChIKeyYFBRRSHJNSUPKE-CYBMUJFWSA-N
XLogP3.78
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 8855383
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2467381
ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
CID 31480940
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445883
ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate
CID 46444268
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate
CID 6929484
ethyl 2-(N-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]anilino)acetate
CID 47014049
ethyl 5-amino-4-cyano-3-[[2-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thiophene-2-carboxylate
CID 9132883
ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate
CID 9265156
ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate
CID 8899129

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate (CID 9446171) is ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CN1CCC[C@@H]1c1cccs1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is YFBRRSHJNSUPKE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-2-22-17(21)15-12(11(9-18)16(19)24-15)10-20-7-3-5-13(20)14-6-4-8-23-14/h4,6,8,13H,2-3,5,7,10,19H2,1H3/t13-/m1/s1.
What are the key properties of ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 9446171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).