4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

C14H18N2O4S — CID 82897546

IUPAC4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCOc1ccccc1NC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-20-12-5-3-2-4-10(12)15-13(17)8-16-6-7-21-9-11(16)14(18)19/h2-5,11H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyAKYAMLIZZCCZNH-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.14
Rot. Bonds5

About 4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82897546) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82897546
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCOc1ccccc1NC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-20-12-5-3-2-4-10(12)15-13(17)8-16-6-7-21-9-11(16)14(18)19/h2-5,11H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyAKYAMLIZZCCZNH-UHFFFAOYSA-N
XLogP1.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726
4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82909111
4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905658
3-[(2-methoxyphenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791544
4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547
N-(2-methoxyphenyl)-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 8999892
N-(2-methoxyphenyl)-2-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 156608240
N-(2-methoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17436135
(2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910424
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905963
N-(2-methoxyphenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928580
2-[1-[2-(2-methoxyanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64617921

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82897546) is 4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is COc1ccccc1NC(=O)CN1CCSCC1C(=O)O.
What is the InChIKey of 4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is AKYAMLIZZCCZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-20-12-5-3-2-4-10(12)15-13(17)8-16-6-7-21-9-11(16)14(18)19/h2-5,11H,6-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82897546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).