3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid

C11H12N2O3S — CID 79674635

IUPAC3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid
SMILESN#CC1CN(Cc2ccsc2C(=O)O)CCO1
InChIInChI=1S/C11H12N2O3S/c12-5-9-7-13(2-3-16-9)6-8-1-4-17-10(8)11(14)15/h1,4,9H,2-3,6-7H2,(H,14,15)
InChIKeyZNBIIXJDLQOGMB-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.17
Rot. Bonds3

About 3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid

3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 79674635) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid
PubChem CID79674635
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid
SMILESN#CC1CN(Cc2ccsc2C(=O)O)CCO1
InChIInChI=1S/C11H12N2O3S/c12-5-9-7-13(2-3-16-9)6-8-1-4-17-10(8)11(14)15/h1,4,9H,2-3,6-7H2,(H,14,15)
InChIKeyZNBIIXJDLQOGMB-UHFFFAOYSA-N
XLogP1.17
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-cyanomorpholin-4-yl)methyl]phenyl]acetohydrazide
CID 105352027
4-(2-oxo-2-thiophen-2-ylethyl)morpholine-2-carbonitrile
CID 79674560
6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid
CID 106904230
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid
CID 98566283
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbonitrile
CID 80644121
4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
CID 157385252
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
4-[(5-ethylthiophen-2-yl)methyl]morpholine-2-carbonitrile
CID 79674102
4-[(2-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 79674457
4-[(2,6-dichloro-3-pyridinyl)methyl]morpholine-2-carbonitrile
CID 106993855
3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid
CID 55246853
4-[(2-fluoro-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 102876748

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid (CID 79674635) is 3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid is N#CC1CN(Cc2ccsc2C(=O)O)CCO1.
What is the InChIKey of 3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is ZNBIIXJDLQOGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c12-5-9-7-13(2-3-16-9)6-8-1-4-17-10(8)11(14)15/h1,4,9H,2-3,6-7H2,(H,14,15).
What are the key properties of 3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid?
3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79674635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).