ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate

C14H20N4O2S — CID 103431139

IUPACethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC2CCN(C)C2)sc(C#N)c1N
InChIInChI=1S/C14H20N4O2S/c1-3-20-14(19)11-12(16)10(6-15)21-13(11)17-7-9-4-5-18(2)8-9/h9,17H,3-5,7-8,16H2,1-2H3
InChIKeyZWYFJZKMOGHDER-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.74
Rot. Bonds5

About ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate

ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate (PubChem CID 103431139) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
PubChem CID103431139
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Nameethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC2CCN(C)C2)sc(C#N)c1N
InChIInChI=1S/C14H20N4O2S/c1-3-20-14(19)11-12(16)10(6-15)21-13(11)17-7-9-4-5-18(2)8-9/h9,17H,3-5,7-8,16H2,1-2H3
InChIKeyZWYFJZKMOGHDER-UHFFFAOYSA-N
XLogP1.74
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431148
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate
CID 103508027
3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile
CID 103431108
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 103506248
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
ethyl 3-amino-4-carbamoyl-5-(cyclopropylmethylamino)thiophene-2-carboxylate
CID 103424622
ethyl 3-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383011
ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate
CID 103421475
ethyl 3-amino-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383041
methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate
CID 103425658

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate (CID 103431139) is ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NCC2CCN(C)C2)sc(C#N)c1N.
What is the InChIKey of ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate?
The InChIKey is ZWYFJZKMOGHDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-3-20-14(19)11-12(16)10(6-15)21-13(11)17-7-9-4-5-18(2)8-9/h9,17H,3-5,7-8,16H2,1-2H3.
What are the key properties of ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate?
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate has a molecular weight of 308.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate is sourced from PubChem (CID 103431139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).