methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate

C13H18N4O2S — CID 103420612

IUPACmethyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCCN(C)CC2)sc(C#N)c1N
InChIInChI=1S/C13H18N4O2S/c1-16-4-3-5-17(7-6-16)12-10(13(18)19-2)11(15)9(8-14)20-12/h3-7,15H2,1-2H3
InChIKeyGYEWBHBAILAUNY-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.13
Rot. Bonds2

About methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate

methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate (PubChem CID 103420612) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate
PubChem CID103420612
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Namemethyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCCN(C)CC2)sc(C#N)c1N
InChIInChI=1S/C13H18N4O2S/c1-16-4-3-5-17(7-6-16)12-10(13(18)19-2)11(15)9(8-14)20-12/h3-7,15H2,1-2H3
InChIKeyGYEWBHBAILAUNY-UHFFFAOYSA-N
XLogP1.13
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103509083
methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate
CID 103418211
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103418543
methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
CID 103419338
3-amino-5-(4-methylpiperazin-1-yl)thiophene-2,4-dicarbonitrile
CID 103419314
4-amino-5-cyano-2-(4-ethylazepan-1-yl)-N-methylthiophene-3-carboxamide
CID 103422590
4-amino-5-cyano-2-(3-methoxypiperidin-1-yl)thiophene-3-carboxamide
CID 103507608
4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide
CID 107409265
methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103419607
methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431148
methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate (CID 103420612) is methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate is COC(=O)c1c(N2CCCN(C)CC2)sc(C#N)c1N.
What is the InChIKey of methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate?
The InChIKey is GYEWBHBAILAUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-16-4-3-5-17(7-6-16)12-10(13(18)19-2)11(15)9(8-14)20-12/h3-7,15H2,1-2H3.
What are the key properties of methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate?
methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 103420612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).