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

C12H15N3O3S — CID 103421749

IUPACmethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCOCC2)c(C#N)c1N
InChIInChI=1S/C12H15N3O3S/c1-17-12(16)10-9(14)8(7-13)11(19-10)15-3-2-5-18-6-4-15/h2-6,14H2,1H3
InChIKeyPOEMLGICAVCXOM-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.22
Rot. Bonds2

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

methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate (PubChem CID 103421749) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
PubChem CID103421749
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Namemethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCOCC2)c(C#N)c1N
InChIInChI=1S/C12H15N3O3S/c1-17-12(16)10-9(14)8(7-13)11(19-10)15-3-2-5-18-6-4-15/h2-6,14H2,1H3
InChIKeyPOEMLGICAVCXOM-UHFFFAOYSA-N
XLogP1.22
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421780
4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile
CID 103421751
methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
CID 103524882
methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate
CID 103509270
methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate
CID 103419651
methyl 3-amino-4-carbamoyl-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419080
methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate
CID 103421841
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
methyl 3-amino-4-(methylcarbamoyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419039
3-amino-N-ethyl-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421810
methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103417965

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate (CID 103421749) is methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate is COC(=O)c1sc(N2CCCOCC2)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
The InChIKey is POEMLGICAVCXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-17-12(16)10-9(14)8(7-13)11(19-10)15-3-2-5-18-6-4-15/h2-6,14H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate has a molecular weight of 281.34 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 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-oxazepan-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103421749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).