methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate

C12H15N3O3S — CID 103419651

IUPACmethyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCOC(C)C2)c(C#N)c1N
InChIInChI=1S/C12H15N3O3S/c1-7-6-15(3-4-18-7)11-8(5-13)9(14)10(19-11)12(16)17-2/h7H,3-4,6,14H2,1-2H3
InChIKeyFUCLDHLQWQGQLE-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.21
Rot. Bonds2

About methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate

methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate (PubChem CID 103419651) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate
PubChem CID103419651
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Namemethyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCOC(C)C2)c(C#N)c1N
InChIInChI=1S/C12H15N3O3S/c1-7-6-15(3-4-18-7)11-8(5-13)9(14)10(19-11)12(16)17-2/h7H,3-4,6,14H2,1-2H3
InChIKeyFUCLDHLQWQGQLE-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507257
methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749
ethyl 3-amino-4-cyano-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thiophene-2-carboxylate
CID 103507667
5-acetyl-4-amino-2-(2-ethylmorpholin-4-yl)thiophene-3-carbonitrile
CID 103508943
3-amino-4-cyano-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thiophene-2-carboxamide
CID 103507650
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-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103417965
methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
CID 103524882
5-acetyl-4-amino-2-(2,2,6-trimethylmorpholin-4-yl)thiophene-3-carbonitrile
CID 103526464
3-amino-4-cyano-5-(3-methoxypyrrolidin-1-yl)-N,N-dimethylthiophene-2-carboxamide
CID 103542422
4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile
CID 103542428
5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
CID 106675006

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate (CID 103419651) is methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate is COC(=O)c1sc(N2CCOC(C)C2)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate?
The InChIKey is FUCLDHLQWQGQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7-6-15(3-4-18-7)11-8(5-13)9(14)10(19-11)12(16)17-2/h7H,3-4,6,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate has a molecular weight of 281.34 g/mol, XLogP of 1.21, 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-(2-methylmorpholin-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103419651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).