methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate

C12H11N3O3S — CID 121001037

IUPACmethyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCOCC2)sc(C#N)c1C#N
InChIInChI=1S/C12H11N3O3S/c1-17-12(16)10-8(6-13)9(7-14)19-11(10)15-2-4-18-5-3-15/h2-5H2,1H3
InChIKeyJBPZRTMIYRXYCE-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.11
Rot. Bonds2

About methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate

methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate (PubChem CID 121001037) has the molecular formula C12H11N3O3S and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate
PubChem CID121001037
Molecular FormulaC12H11N3O3S
Molecular Weight277.30 g/mol
Exact Mass277.05
IUPAC Namemethyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCOCC2)sc(C#N)c1C#N
InChIInChI=1S/C12H11N3O3S/c1-17-12(16)10-8(6-13)9(7-14)19-11(10)15-2-4-18-5-3-15/h2-5H2,1H3
InChIKeyJBPZRTMIYRXYCE-UHFFFAOYSA-N
XLogP1.11
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4,5-dimethyl-2-[(piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 691671
Methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
CID 2819895
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
Ethyl 4,5-dimethyl-2-[(morpholinocarbothioyl)amino]-3-thiophenecarboxylate
CID 2816737
Methyl 2-{[(2,6-dimethyl-4-morpholinyl)carbonothioyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 2955119
Ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 4832468
Methyl 5-(bis(2-methoxy-2-oxoethyl)amino)-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate
CID 11516837
ethyl 6-acetyl-2-[methyl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 44299209
Ethyl 2-{[(1-acetylpiperidin-4-yl)carbonyl]amino}-4-ethyl-5-methylthiophene-3-carboxylate
CID 6468230
Methyl 4-ethyl-5-methyl-2-[(morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 6469499
5,6-Dimethyl-2-morpholin-4-ylthieno[2,3-d][1,3]oxazin-4-one
CID 10778160
Ethyl 2-(2-(4-ethylpiperazin-1-yl)acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 1276606

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate (CID 121001037) is methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate is COC(=O)c1c(N2CCOCC2)sc(C#N)c1C#N.
What is the InChIKey of methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate?
The InChIKey is JBPZRTMIYRXYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-17-12(16)10-8(6-13)9(7-14)19-11(10)15-2-4-18-5-3-15/h2-5H2,1H3.
What are the key properties of methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate?
methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dicyano-2-morpholin-4-ylthiophene-3-carboxylate is sourced from PubChem (CID 121001037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).