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

C13H18N4O2S — CID 103431148

IUPACmethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCC2CCN(C)C2)sc(C#N)c1N
InChIInChI=1S/C13H18N4O2S/c1-17-4-3-8(7-17)6-16-12-10(13(18)19-2)11(15)9(5-14)20-12/h8,16H,3-4,6-7,15H2,1-2H3
InChIKeyBJVYOPPFRNCHAN-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.35
Rot. Bonds4

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

methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate (PubChem CID 103431148) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
PubChem CID103431148
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Namemethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCC2CCN(C)C2)sc(C#N)c1N
InChIInChI=1S/C13H18N4O2S/c1-17-4-3-8(7-17)6-16-12-10(13(18)19-2)11(15)9(5-14)20-12/h8,16H,3-4,6-7,15H2,1-2H3
InChIKeyBJVYOPPFRNCHAN-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431139
3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile
CID 103431108
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate
CID 103508027
methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate
CID 103425658
methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate
CID 103432229
methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
CID 103424377
methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103509083
methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate
CID 106296505
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
1-[3-amino-4-methoxy-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophen-2-yl]-2-methylpropan-1-one
CID 103431127
methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate
CID 103420612
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 methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate (CID 103431148) is methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate is COC(=O)c1c(NCC2CCN(C)C2)sc(C#N)c1N.
What is the InChIKey of methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate?
The InChIKey is BJVYOPPFRNCHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-17-4-3-8(7-17)6-16-12-10(13(18)19-2)11(15)9(5-14)20-12/h8,16H,3-4,6-7,15H2,1-2H3.
What are the key properties of methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate?
methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate is sourced from PubChem (CID 103431148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).