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

C13H15ClN2O3S — CID 66420522

IUPAC3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
SMILESO=C(CC1CSCCN1)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H15ClN2O3S/c14-10-5-8(13(18)19)1-2-11(10)16-12(17)6-9-7-20-4-3-15-9/h1-2,5,9,15H,3-4,6-7H2,(H,16,17)(H,18,19)
InChIKeyKJHDDLATLGJMKJ-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.07
Rot. Bonds4

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

3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid (PubChem CID 66420522) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
PubChem CID66420522
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
SMILESO=C(CC1CSCCN1)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H15ClN2O3S/c14-10-5-8(13(18)19)1-2-11(10)16-12(17)6-9-7-20-4-3-15-9/h1-2,5,9,15H,3-4,6-7H2,(H,16,17)(H,18,19)
InChIKeyKJHDDLATLGJMKJ-UHFFFAOYSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]benzamide
CID 66420250
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-thiomorpholin-3-ylacetamide
CID 66422398
5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 115411406
4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66421304
N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide
CID 82708529
N-(4-chloro-3-cyanophenyl)-2-thiomorpholin-3-ylacetamide
CID 66420640
4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid
CID 66422869
N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938069
N-(2-methoxy-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420261
2-fluoro-6-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66421077
N-(5-chloro-2-ethylsulfanylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938825
N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide
CID 114259879

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid (CID 66420522) is 3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid is O=C(CC1CSCCN1)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The InChIKey is KJHDDLATLGJMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c14-10-5-8(13(18)19)1-2-11(10)16-12(17)6-9-7-20-4-3-15-9/h1-2,5,9,15H,3-4,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid has a molecular weight of 314.79 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 66420522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).