2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid

C15H19NO5S — CID 97318583

IUPAC2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(OC)c(C(=O)N2CCSC[C@@H]2CC(=O)O)c1
InChIInChI=1S/C15H19NO5S/c1-20-11-3-4-13(21-2)12(8-11)15(19)16-5-6-22-9-10(16)7-14(17)18/h3-4,8,10H,5-7,9H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyJXUYCYBSQHYISO-JTQLQIEISA-N
MW325.39 g/mol
LogP1.74
Rot. Bonds5

About 2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid

2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 97318583) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID97318583
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(OC)c(C(=O)N2CCSC[C@@H]2CC(=O)O)c1
InChIInChI=1S/C15H19NO5S/c1-20-11-3-4-13(21-2)12(8-11)15(19)16-5-6-22-9-10(16)7-14(17)18/h3-4,8,10H,5-7,9H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyJXUYCYBSQHYISO-JTQLQIEISA-N
XLogP1.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
CID 119210151
2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210789
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]thiomorpholin-3-yl]acetic acid
CID 119210977
2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210624
2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210980
2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210474
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80504005
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid (CID 97318583) is 2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid is COc1ccc(OC)c(C(=O)N2CCSC[C@@H]2CC(=O)O)c1.
What is the InChIKey of 2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is JXUYCYBSQHYISO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19NO5S/c1-20-11-3-4-13(21-2)12(8-11)15(19)16-5-6-22-9-10(16)7-14(17)18/h3-4,8,10H,5-7,9H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 325.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 97318583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).