2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid

C14H15N3O3S — CID 66443344

IUPAC2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESN#Cc1ccccc1NC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H15N3O3S/c15-8-10-3-1-2-4-12(10)16-14(20)17-5-6-21-9-11(17)7-13(18)19/h1-4,11H,5-7,9H2,(H,16,20)(H,18,19)
InChIKeyOBMAYUMNAABPAE-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.98
Rot. Bonds3

About 2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443344) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443344
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESN#Cc1ccccc1NC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H15N3O3S/c15-8-10-3-1-2-4-12(10)16-14(20)17-5-6-21-9-11(17)7-13(18)19/h1-4,11H,5-7,9H2,(H,16,20)(H,18,19)
InChIKeyOBMAYUMNAABPAE-UHFFFAOYSA-N
XLogP1.98
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,4-dichlorophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443337
(4R)-3-[(2-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61191848
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444323
4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905658
2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444509
2-[4-[(2R)-2-amino-2-phenylacetyl]thiomorpholin-3-yl]acetic acid
CID 66444371
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(2-thiophen-2-ylethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443935
2-[4-[2-[(2-phenylacetyl)amino]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210083
2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 107586090
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887
2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210347

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 66443344) is 2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid is N#Cc1ccccc1NC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is OBMAYUMNAABPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c15-8-10-3-1-2-4-12(10)16-14(20)17-5-6-21-9-11(17)7-13(18)19/h1-4,11H,5-7,9H2,(H,16,20)(H,18,19).
What are the key properties of 2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).