(2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate

C15H16ClNO2S — CID 21187056

IUPAC(2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate
SMILESCC(C(=O)ONCCc1cccs1)c1ccccc1Cl
InChIInChI=1S/C15H16ClNO2S/c1-11(13-6-2-3-7-14(13)16)15(18)19-17-9-8-12-5-4-10-20-12/h2-7,10-11,17H,8-9H2,1H3
InChIKeyXWECUWRMMIRFQY-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.80
Rot. Bonds6

About (2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate

(2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate (PubChem CID 21187056) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is (2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name(2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate
PubChem CID21187056
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name(2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate
SMILESCC(C(=O)ONCCc1cccs1)c1ccccc1Cl
InChIInChI=1S/C15H16ClNO2S/c1-11(13-6-2-3-7-14(13)16)15(18)19-17-9-8-12-5-4-10-20-12/h2-7,10-11,17H,8-9H2,1H3
InChIKeyXWECUWRMMIRFQY-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate;hydrochloride
CID 24938549
ethyl (2S)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate;hydrochloride
CID 141274258
(2R)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetic acid;hydrochloride
CID 174603780
[(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid
CID 163919902
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111755349
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 8621528
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9028505
1-(2-chlorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 63775444
(2S)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)propanoic acid
CID 66925891
(thiophen-2-ylmethylamino) 2-methylbutanoate
CID 23185815
1-[(2S)-2-(2-chlorophenyl)-2-methoxyethyl]-3-(thiophen-2-ylmethyl)urea
CID 99601536
2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)propanoate
CID 53437074

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate?
The IUPAC name of (2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate (CID 21187056) is (2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate.
What is the SMILES notation for (2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate?
The canonical SMILES for (2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate is CC(C(=O)ONCCc1cccs1)c1ccccc1Cl.
What is the InChIKey of (2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate?
The InChIKey is XWECUWRMMIRFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-11(13-6-2-3-7-14(13)16)15(18)19-17-9-8-12-5-4-10-20-12/h2-7,10-11,17H,8-9H2,1H3.
What are the key properties of (2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate?
(2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate has a molecular weight of 309.82 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate is sourced from PubChem (CID 21187056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).