ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride

C15H18ClNO2S — CID 126479587

IUPACethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride
SMILESCCOC(=O)Cc1ccc(NCc2cccs2)cc1.Cl
InChIInChI=1S/C15H17NO2S.ClH/c1-2-18-15(17)10-12-5-7-13(8-6-12)16-11-14-4-3-9-19-14;/h3-9,16H,2,10-11H2,1H3;1H
InChIKeyNVAWSPMNHFHUAV-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.89
Rot. Bonds6

About ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride

ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride (PubChem CID 126479587) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride
PubChem CID126479587
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Nameethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride
SMILESCCOC(=O)Cc1ccc(NCc2cccs2)cc1.Cl
InChIInChI=1S/C15H17NO2S.ClH/c1-2-18-15(17)10-12-5-7-13(8-6-12)16-11-14-4-3-9-19-14;/h3-9,16H,2,10-11H2,1H3;1H
InChIKeyNVAWSPMNHFHUAV-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-thiophen-3-ylacetate
CID 7968658
3-(4-{[(5-Chlorothiophen-2-yl)methyl]amino}phenyl)propanoic acid
CID 24825493
{4-[(2-Thienylcarbonyl)amino]phenyl}acetic acid
CID 888110
Ethyl 4-((2-thienylmethyl)amino)benzoate
CID 566481
N-(4-ethylphenyl)-4-(thiophen-2-yl)tetrahydro-2H-pyran-4-carboxamide
CID 7243560
Methyl {4-[(2-thienylcarbonyl)amino]phenyl}acetate
CID 976662
2-[4-(2-Thiophen-2-ylethylamino)phenyl]ethanol
CID 51361048
Ethyl 4-{[4-(thiophen-2-YL)butyl]amino}benzoate
CID 13079679
Ethyl 4-{[2-(thiophen-2-yl)ethyl]amino}benzoate
CID 13079686
Ethyl 4-[3-(5-octylthiophen-2-yl)propylamino]benzoate
CID 44278634
Ethyl 4-(12-thiophen-2-yldodecylamino)benzoate
CID 44278988
ethyl 4-[[(Z)-12-thiophen-2-yldodec-11-enyl]amino]benzoate
CID 44278710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride (CID 126479587) is ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride is CCOC(=O)Cc1ccc(NCc2cccs2)cc1.Cl.
What is the InChIKey of ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride?
The InChIKey is NVAWSPMNHFHUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S.ClH/c1-2-18-15(17)10-12-5-7-13(8-6-12)16-11-14-4-3-9-19-14;/h3-9,16H,2,10-11H2,1H3;1H.
What are the key properties of ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride?
ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride has a molecular weight of 311.83 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(thiophen-2-ylmethylamino)phenyl]acetate;hydrochloride is sourced from PubChem (CID 126479587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).