4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid

C14H16ClNO3S — CID 78980263

IUPAC4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)CCc1ccccc1Cl
InChIInChI=1S/C14H16ClNO3S/c15-11-4-2-1-3-10(11)5-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-4,12H,5-9H2,(H,18,19)
InChIKeyDQAYHWDHDVAZIO-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.30
Rot. Bonds4

About 4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid

4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid (PubChem CID 78980263) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid
PubChem CID78980263
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)CCc1ccccc1Cl
InChIInChI=1S/C14H16ClNO3S/c15-11-4-2-1-3-10(11)5-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-4,12H,5-9H2,(H,18,19)
InChIKeyDQAYHWDHDVAZIO-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901281
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82900694
4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82904188
4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906756
(2S)-1-[3-(2-chlorophenyl)propanoyl]-N-methylidenepyrrolidine-2-carboxamide
CID 170257704
3-(2-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 78785123
4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979641
4-(2-thiophen-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 78979377
4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 82900776
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901485

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid (CID 78980263) is 4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)CCc1ccccc1Cl.
What is the InChIKey of 4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is DQAYHWDHDVAZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c15-11-4-2-1-3-10(11)5-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-4,12H,5-9H2,(H,18,19).
What are the key properties of 4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid?
4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 313.81 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78980263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).