ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate

C18H21NO3S — CID 86973380

IUPACethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC)C(=O)c1cc(C)sc1C
InChIInChI=1S/C18H21NO3S/c1-5-19(17(20)15-11-12(3)23-13(15)4)16-10-8-7-9-14(16)18(21)22-6-2/h7-11H,5-6H2,1-4H3
InChIKeyYCZCKCMRJMXVOC-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.21
Rot. Bonds5

About ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate

ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate (PubChem CID 86973380) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate
PubChem CID86973380
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC)C(=O)c1cc(C)sc1C
InChIInChI=1S/C18H21NO3S/c1-5-19(17(20)15-11-12(3)23-13(15)4)16-10-8-7-9-14(16)18(21)22-6-2/h7-11H,5-6H2,1-4H3
InChIKeyYCZCKCMRJMXVOC-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azane;ethyl 2-(dimethylamino)benzoate
CID 70426390
ethyl 2-[ethyl-[5-(furan-2-carbonylamino)thiophene-2-carbonyl]amino]benzoate
CID 86973700
ethyl 2-[benzyl(naphthalene-1-carbonyl)amino]benzoate
CID 11690046
ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate
CID 63423353
ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113134647
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 8861754
ethyl 2-[(2-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 759964
ethyl 2-(dipropoxyamino)benzoate
CID 140996498
3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid
CID 60831959
ethyl 2-ethyl-5-methylthiophene-3-carboxylate
CID 134970605
ethyl 2-[acetyl(2-benzamidoethyl)amino]benzoate
CID 113064040
1-(2,5-dimethylthiophen-3-yl)-2-(N-ethyl-2-methylanilino)ethanone
CID 43228322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate?
The IUPAC name of ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate (CID 86973380) is ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate.
What is the SMILES notation for ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate?
The canonical SMILES for ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate is CCOC(=O)c1ccccc1N(CC)C(=O)c1cc(C)sc1C.
What is the InChIKey of ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate?
The InChIKey is YCZCKCMRJMXVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-5-19(17(20)15-11-12(3)23-13(15)4)16-10-8-7-9-14(16)18(21)22-6-2/h7-11H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate?
ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate has a molecular weight of 331.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate is sourced from PubChem (CID 86973380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).