ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate

C16H19NO2S — CID 63991436

IUPACethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(C)c2sccc2C)cc1
InChIInChI=1S/C16H19NO2S/c1-4-19-16(18)13-5-7-14(8-6-13)17-12(3)15-11(2)9-10-20-15/h5-10,12,17H,4H2,1-3H3
InChIKeyJVXLHRXWUBMBOI-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.41
Rot. Bonds5

About ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate

ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate (PubChem CID 63991436) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
PubChem CID63991436
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nameethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(C)c2sccc2C)cc1
InChIInChI=1S/C16H19NO2S/c1-4-19-16(18)13-5-7-14(8-6-13)17-12(3)15-11(2)9-10-20-15/h5-10,12,17H,4H2,1-3H3
InChIKeyJVXLHRXWUBMBOI-UHFFFAOYSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(3-methylthiophen-2-yl)ethylamino]benzamide
CID 63991012
ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
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ethyl 4-[1-(4-hydroxyphenyl)ethylamino]benzoate
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ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755
ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
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3-ethoxy-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993267
ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate
CID 66387124
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
N-methyl-4-[1-(3-methylthiophen-2-yl)ethylamino]benzenesulfonamide
CID 63993060
N-[2-methoxy-4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]acetamide
CID 63992830
ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate
CID 4654193

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate?
The IUPAC name of ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate (CID 63991436) is ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate.
What is the SMILES notation for ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate?
The canonical SMILES for ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate is CCOC(=O)c1ccc(NC(C)c2sccc2C)cc1.
What is the InChIKey of ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate?
The InChIKey is JVXLHRXWUBMBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-19-16(18)13-5-7-14(8-6-13)17-12(3)15-11(2)9-10-20-15/h5-10,12,17H,4H2,1-3H3.
What are the key properties of ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate?
ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate has a molecular weight of 289.40 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate is sourced from PubChem (CID 63991436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).