ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate

C14H19N3O2S — CID 103421475

IUPACethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(C)CC2CCC2)sc(C#N)c1N
InChIInChI=1S/C14H19N3O2S/c1-3-19-14(18)11-12(16)10(7-15)20-13(11)17(2)8-9-5-4-6-9/h9H,3-6,8,16H2,1-2H3
InChIKeyYARBEORSOFWSRW-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.61
Rot. Bonds5

About ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate

ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate (PubChem CID 103421475) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate
PubChem CID103421475
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Nameethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(C)CC2CCC2)sc(C#N)c1N
InChIInChI=1S/C14H19N3O2S/c1-3-19-14(18)11-12(16)10(7-15)20-13(11)17(2)8-9-5-4-6-9/h9H,3-6,8,16H2,1-2H3
InChIKeyYARBEORSOFWSRW-UHFFFAOYSA-N
XLogP2.61
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-5-carbamoyl-2-[cyclopropylmethyl(methyl)amino]thiophene-3-carboxylate
CID 103509521
3-amino-5-[cyclobutylmethyl(methyl)amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103421473
ethyl 3-amino-5-[cyclohexylmethyl(methyl)amino]-1,2-thiazole-4-carboxylate
CID 103380786
3-amino-5-[cyclopentylmethyl(methyl)amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103422148
3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
CID 103417947
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate
CID 103508027
methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate
CID 103417875
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431139
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 103506248
methyl 3-amino-5-[cyclopropylmethyl(methyl)amino]-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103509520
ethyl 4-amino-5-carbamoyl-2-[cyclopropylmethyl(ethyl)amino]thiophene-3-carboxylate
CID 103422466

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate (CID 103421475) is ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(N(C)CC2CCC2)sc(C#N)c1N.
What is the InChIKey of ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate?
The InChIKey is YARBEORSOFWSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-19-14(18)11-12(16)10(7-15)20-13(11)17(2)8-9-5-4-6-9/h9H,3-6,8,16H2,1-2H3.
What are the key properties of ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate?
ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.61, 5 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-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 103421475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).