2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid

C14H18N2O3S — CID 106305212

IUPAC2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCN1CCSCC1
InChIInChI=1S/C14H18N2O3S/c17-13(11-3-1-2-4-12(11)14(18)19)15-5-6-16-7-9-20-10-8-16/h1-4H,5-10H2,(H,15,17)(H,18,19)
InChIKeyPTBYNDBVZGBHQO-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.16
Rot. Bonds5

About 2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid

2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid (PubChem CID 106305212) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid
PubChem CID106305212
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCN1CCSCC1
InChIInChI=1S/C14H18N2O3S/c17-13(11-3-1-2-4-12(11)14(18)19)15-5-6-16-7-9-20-10-8-16/h1-4H,5-10H2,(H,15,17)(H,18,19)
InChIKeyPTBYNDBVZGBHQO-UHFFFAOYSA-N
XLogP1.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate
CID 21152769
2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 107325487
N-(2-thiomorpholin-4-ylethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 106325156
N-(2-thiomorpholin-4-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 106325257
2-amino-2-phenyl-N-(2-thiomorpholin-4-ylethyl)acetamide
CID 103813654
5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 106325742
2-bromo-5-methyl-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 113259150
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 2941366
2-acetyl-N-[2-(4-acetylpiperazin-1-yl)ethyl]benzamide
CID 71871594
2-amino-2-phenyl-N-(2-thiomorpholin-4-ylethyl)acetamide;dihydrochloride
CID 119853604
4-amino-2-chloro-N-(2-thiomorpholin-4-ylethyl)benzamide;dihydrochloride
CID 119853632
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688

Frequently Asked Questions

What is the IUPAC name of 2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid?
The IUPAC name of 2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid (CID 106305212) is 2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid is O=C(O)c1ccccc1C(=O)NCCN1CCSCC1.
What is the InChIKey of 2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid?
The InChIKey is PTBYNDBVZGBHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-13(11-3-1-2-4-12(11)14(18)19)15-5-6-16-7-9-20-10-8-16/h1-4H,5-10H2,(H,15,17)(H,18,19).
What are the key properties of 2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid?
2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid is sourced from PubChem (CID 106305212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).