5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile

C11H12N2O2S — CID 88587788

IUPAC5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESCc1c(C=O)sc(N2CCOCC2)c1C#N
InChIInChI=1S/C11H12N2O2S/c1-8-9(6-12)11(16-10(8)7-14)13-2-4-15-5-3-13/h7H,2-5H2,1H3
InChIKeyKIUKRQOHCMVXCV-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.58
Rot. Bonds2

About 5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile

5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 88587788) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID88587788
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESCc1c(C=O)sc(N2CCOCC2)c1C#N
InChIInChI=1S/C11H12N2O2S/c1-8-9(6-12)11(16-10(8)7-14)13-2-4-15-5-3-13/h7H,2-5H2,1H3
InChIKeyKIUKRQOHCMVXCV-UHFFFAOYSA-N
XLogP1.58
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile (CID 88587788) is 5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile is Cc1c(C=O)sc(N2CCOCC2)c1C#N.
What is the InChIKey of 5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is KIUKRQOHCMVXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8-9(6-12)11(16-10(8)7-14)13-2-4-15-5-3-13/h7H,2-5H2,1H3.
What are the key properties of 5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile?
5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 236.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 88587788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).