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

C13H18N4O2S — CID 103508027

IUPACethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC2CCN(C)C2)sc(C#N)c1N
InChIInChI=1S/C13H18N4O2S/c1-3-19-13(18)10-11(15)9(6-14)20-12(10)16-8-4-5-17(2)7-8/h8,16H,3-5,7,15H2,1-2H3
InChIKeyGEMJTLHCDADTKP-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.49
Rot. Bonds4

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

ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate (PubChem CID 103508027) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate
PubChem CID103508027
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Nameethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC2CCN(C)C2)sc(C#N)c1N
InChIInChI=1S/C13H18N4O2S/c1-3-19-13(18)10-11(15)9(6-14)20-12(10)16-8-4-5-17(2)7-8/h8,16H,3-5,7,15H2,1-2H3
InChIKeyGEMJTLHCDADTKP-UHFFFAOYSA-N
XLogP1.49
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431139
ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate
CID 103508099
methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431148
3-amino-5-[(1-methylpyrrolidin-3-yl)amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103508090
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 103506248
4-amino-5-cyano-2-(cyclopropylamino)-N-methylthiophene-3-carboxamide
CID 103423667
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
4-amino-5-cyano-2-(cyclobutylamino)thiophene-3-carboxamide
CID 103525923
ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate
CID 103421475
ethyl 4-amino-5-carbamoyl-2-(cyclopropylamino)thiophene-3-carboxylate
CID 103423694
4-amino-5-cyano-2-[(1,1-dioxothian-4-yl)amino]thiophene-3-carboxamide
CID 103428685
3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile
CID 103431108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate (CID 103508027) is ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC2CCN(C)C2)sc(C#N)c1N.
What is the InChIKey of ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate?
The InChIKey is GEMJTLHCDADTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-19-13(18)10-11(15)9(6-14)20-12(10)16-8-4-5-17(2)7-8/h8,16H,3-5,7,15H2,1-2H3.
What are the key properties of ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate?
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 1.49, 4 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)amino]thiophene-3-carboxylate is sourced from PubChem (CID 103508027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).