ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate

C15H21N3O2S — CID 103506248

IUPACethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CCC(C(C)C)C2)sc(C#N)c1N
InChIInChI=1S/C15H21N3O2S/c1-4-20-15(19)12-13(17)11(7-16)21-14(12)18-6-5-10(8-18)9(2)3/h9-10H,4-6,8,17H2,1-3H3
InChIKeyQQLDIAOZMDGNNI-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.86
Rot. Bonds4

About ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate

ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate (PubChem CID 103506248) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
PubChem CID103506248
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CCC(C(C)C)C2)sc(C#N)c1N
InChIInChI=1S/C15H21N3O2S/c1-4-20-15(19)12-13(17)11(7-16)21-14(12)18-6-5-10(8-18)9(2)3/h9-10H,4-6,8,17H2,1-3H3
InChIKeyQQLDIAOZMDGNNI-UHFFFAOYSA-N
XLogP2.86
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
3-amino-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103506256
ethyl 4-amino-5-cyano-2-(2,2-dimethylmorpholin-4-yl)thiophene-3-carboxylate
CID 103509319
methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103509083
ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103506287
3-amino-4-cyano-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxamide
CID 103506254
methyl 3-amino-4-methoxy-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103506297
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate
CID 103508027
3-amino-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2,4-dicarboxamide
CID 103506307
4-amino-5-cyano-2-(3,4-dimethylpiperidin-1-yl)-N-methylthiophene-3-carboxamide
CID 103507228
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431139
methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103418543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate (CID 103506248) is ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate is CCOC(=O)c1c(N2CCC(C(C)C)C2)sc(C#N)c1N.
What is the InChIKey of ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate?
The InChIKey is QQLDIAOZMDGNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-20-15(19)12-13(17)11(7-16)21-14(12)18-6-5-10(8-18)9(2)3/h9-10H,4-6,8,17H2,1-3H3.
What are the key properties of ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate?
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 103506248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).