4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid

C15H20N2O3S — CID 66422869

IUPAC4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid
SMILESO=C(CC1CSCCN1)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20N2O3S/c18-14(9-13-10-21-8-7-16-13)17-6-5-11-1-3-12(4-2-11)15(19)20/h1-4,13,16H,5-10H2,(H,17,18)(H,19,20)
InChIKeyVOIXWRQEVLLXRB-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.14
Rot. Bonds6

About 4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid

4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid (PubChem CID 66422869) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid
PubChem CID66422869
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid
SMILESO=C(CC1CSCCN1)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20N2O3S/c18-14(9-13-10-21-8-7-16-13)17-6-5-11-1-3-12(4-2-11)15(19)20/h1-4,13,16H,5-10H2,(H,17,18)(H,19,20)
InChIKeyVOIXWRQEVLLXRB-UHFFFAOYSA-N
XLogP1.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66423074
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119935250
N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938917
N-[3-(4-methoxyphenyl)propyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937471
N-[3-(2-phenylethoxy)propyl]-2-thiomorpholin-3-ylacetamide
CID 119937369
N-[2-(3-methylphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937610
N-[(4-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 66422601
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938762
N-(3-anilinopropyl)-2-thiomorpholin-3-ylacetamide
CID 119941694
N-[2-(1H-imidazol-2-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 113269028
2-thiomorpholin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119935770
N-(2,2-dimethyl-3-phenylpropyl)-2-thiomorpholin-3-ylacetamide
CID 119939505

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid (CID 66422869) is 4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid is O=C(CC1CSCCN1)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid?
The InChIKey is VOIXWRQEVLLXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(9-13-10-21-8-7-16-13)17-6-5-11-1-3-12(4-2-11)15(19)20/h1-4,13,16H,5-10H2,(H,17,18)(H,19,20).
What are the key properties of 4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid?
4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 66422869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).