2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid

C15H19NO4S — CID 66445043

IUPAC2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(C)cc1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C15H19NO4S/c1-10-3-4-13(20-2)12(7-10)15(19)16-5-6-21-9-11(16)8-14(17)18/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeySXAHAKGDFXJZNI-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.04
Rot. Bonds4

About 2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid

2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445043) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445043
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(C)cc1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C15H19NO4S/c1-10-3-4-13(20-2)12(7-10)15(19)16-5-6-21-9-11(16)8-14(17)18/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeySXAHAKGDFXJZNI-UHFFFAOYSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid
CID 120686600
2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66419993
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-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520610
2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210624
2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid
CID 119210682
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113263241
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid (CID 66445043) is 2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid is COc1ccc(C)cc1C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is SXAHAKGDFXJZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-3-4-13(20-2)12(7-10)15(19)16-5-6-21-9-11(16)8-14(17)18/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 309.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).