5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid

C14H18N2O4S — CID 115411406

IUPAC5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
SMILESCOc1ccc(NC(=O)CC2CSCCN2)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-20-10-2-3-12(11(7-10)14(18)19)16-13(17)6-9-8-21-5-4-15-9/h2-3,7,9,15H,4-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyDEDUYRFCCDDUAE-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.43
Rot. Bonds5

About 5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid

5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid (PubChem CID 115411406) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
PubChem CID115411406
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
SMILESCOc1ccc(NC(=O)CC2CSCCN2)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-20-10-2-3-12(11(7-10)14(18)19)16-13(17)6-9-8-21-5-4-15-9/h2-3,7,9,15H,4-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyDEDUYRFCCDDUAE-UHFFFAOYSA-N
XLogP1.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxy-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420261
4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66421304
2-thiomorpholin-3-yl-N-(2,3,4-trimethoxyphenyl)acetamide
CID 119938248
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119934878
3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66420522
N-[2-methyl-4-(1-phenylethoxy)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119938718
N-(5-acetamido-2-methoxyphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935224
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119938014
methyl 2-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenoxy]acetate
CID 119936369
N-tert-butyl-2-[(2-thiomorpholin-3-ylacetyl)amino]benzamide
CID 119936161
N-cyclopropyl-5-methoxy-2-[(2-pyrrolidin-2-ylacetyl)amino]benzamide
CID 119778208
N-[4-(2-methoxyphenoxy)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935799

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The IUPAC name of 5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid (CID 115411406) is 5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid is COc1ccc(NC(=O)CC2CSCCN2)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
The InChIKey is DEDUYRFCCDDUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-20-10-2-3-12(11(7-10)14(18)19)16-13(17)6-9-8-21-5-4-15-9/h2-3,7,9,15H,4-6,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid?
5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 115411406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).