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

C12H16N4O2S — CID 103524882

IUPACmethyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCNCC2)c(C#N)c1N
InChIInChI=1S/C12H16N4O2S/c1-18-12(17)10-9(14)8(7-13)11(19-10)16-5-2-3-15-4-6-16/h15H,2-6,14H2,1H3
InChIKeyWJKLIFFABLCKNW-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.79
Rot. Bonds2

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

methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate (PubChem CID 103524882) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
PubChem CID103524882
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Namemethyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCNCC2)c(C#N)c1N
InChIInChI=1S/C12H16N4O2S/c1-18-12(17)10-9(14)8(7-13)11(19-10)16-5-2-3-15-4-6-16/h15H,2-6,14H2,1H3
InChIKeyWJKLIFFABLCKNW-UHFFFAOYSA-N
XLogP0.79
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749
methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate
CID 103509270
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103417965
methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate
CID 103524937
methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507257
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate
CID 103419651
5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile
CID 103422082
3-amino-4-cyano-5-(4,4-dimethylazepan-1-yl)thiophene-2-carboxamide
CID 103422771
3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421780
methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103419607

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate (CID 103524882) is methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate is COC(=O)c1sc(N2CCCNCC2)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate?
The InChIKey is WJKLIFFABLCKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-18-12(17)10-9(14)8(7-13)11(19-10)16-5-2-3-15-4-6-16/h15H,2-6,14H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103524882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).