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

C15H17NO2S — CID 43139256

IUPACethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2sccc2C)cc1
InChIInChI=1S/C15H17NO2S/c1-3-18-15(17)12-4-6-13(7-5-12)16-10-14-11(2)8-9-19-14/h4-9,16H,3,10H2,1-2H3
InChIKeyHYZPRZJMDSWKNJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.85
Rot. Bonds5

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

ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate (PubChem CID 43139256) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
PubChem CID43139256
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Nameethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2sccc2C)cc1
InChIInChI=1S/C15H17NO2S/c1-3-18-15(17)12-4-6-13(7-5-12)16-10-14-11(2)8-9-19-14/h4-9,16H,3,10H2,1-2H3
InChIKeyHYZPRZJMDSWKNJ-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139141
ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate
CID 66387124
N-(2-hydroxyethyl)-4-[(3-methylthiophen-2-yl)methylamino]benzamide
CID 43742121
ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
CID 63991436
ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79610647
ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 80569337
ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4611915
methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43680502
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79613906
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 2-[(3-methylthiophen-2-yl)methylcarbamoylamino]acetate
CID 112730433

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate (CID 43139256) is ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2sccc2C)cc1.
What is the InChIKey of ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate?
The InChIKey is HYZPRZJMDSWKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-3-18-15(17)12-4-6-13(7-5-12)16-10-14-11(2)8-9-19-14/h4-9,16H,3,10H2,1-2H3.
What are the key properties of ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate?
ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate has a molecular weight of 275.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 43139256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).