4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid

C13H14N2O3S — CID 82900939

IUPAC4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid
SMILESCOc1ccc(C#N)c(N2CCSCC2C(=O)O)c1
InChIInChI=1S/C13H14N2O3S/c1-18-10-3-2-9(7-14)11(6-10)15-4-5-19-8-12(15)13(16)17/h2-3,6,12H,4-5,8H2,1H3,(H,16,17)
InChIKeyFAIJYLNFLUOJMX-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.57
Rot. Bonds3

About 4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid

4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid (PubChem CID 82900939) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid
PubChem CID82900939
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid
SMILESCOc1ccc(C#N)c(N2CCSCC2C(=O)O)c1
InChIInChI=1S/C13H14N2O3S/c1-18-10-3-2-9(7-14)11(6-10)15-4-5-19-8-12(15)13(16)17/h2-3,6,12H,4-5,8H2,1H3,(H,16,17)
InChIKeyFAIJYLNFLUOJMX-UHFFFAOYSA-N
XLogP1.57
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 81300236
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid
CID 82904975
3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
CID 81296330
4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82900792
2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile
CID 81305851
4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906012
2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
CID 81296549
2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile
CID 81299499
methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate
CID 81305704
2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile
CID 81297511

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid (CID 82900939) is 4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid is COc1ccc(C#N)c(N2CCSCC2C(=O)O)c1.
What is the InChIKey of 4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid?
The InChIKey is FAIJYLNFLUOJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-18-10-3-2-9(7-14)11(6-10)15-4-5-19-8-12(15)13(16)17/h2-3,6,12H,4-5,8H2,1H3,(H,16,17).
What are the key properties of 4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid?
4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82900939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).