ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate

C17H21NO2S — CID 63398787

IUPACethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(C)c2C)c(CC)c1N
InChIInChI=1S/C17H21NO2S/c1-5-12-14(18)16(17(19)20-6-2)21-15(12)13-9-7-8-10(3)11(13)4/h7-9H,5-6,18H2,1-4H3
InChIKeyHSOZBPAAIFMZIU-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.35
Rot. Bonds4

About ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate

ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate (PubChem CID 63398787) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate
PubChem CID63398787
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(C)c2C)c(CC)c1N
InChIInChI=1S/C17H21NO2S/c1-5-12-14(18)16(17(19)20-6-2)21-15(12)13-9-7-8-10(3)11(13)4/h7-9H,5-6,18H2,1-4H3
InChIKeyHSOZBPAAIFMZIU-UHFFFAOYSA-N
XLogP4.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate
CID 63398527
ethyl 3-amino-5-(2-bromo-3-fluorophenyl)-4-ethylthiophene-2-carboxylate
CID 81499405
ethyl 3-amino-5-(2,6-difluorophenyl)-4-ethylthiophene-2-carboxylate
CID 63398484
ethyl 3-amino-5-(3-chlorophenyl)-4-ethylthiophene-2-carboxylate
CID 63398785
ethyl 3-amino-4-ethyl-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 63398786
ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate
CID 63398955
methyl 3-amino-5-(2,6-difluorophenyl)-4-ethylthiophene-2-carboxylate
CID 61313579
methyl 3-amino-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate
CID 107955531
ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
CID 101247408
ethyl 3-amino-4-ethyl-5-methoxythiophene-2-carboxylate
CID 19064904
methyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-ethylthiophene-2-carboxylate
CID 65239076

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate (CID 63398787) is ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2cccc(C)c2C)c(CC)c1N.
What is the InChIKey of ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate?
The InChIKey is HSOZBPAAIFMZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-5-12-14(18)16(17(19)20-6-2)21-15(12)13-9-7-8-10(3)11(13)4/h7-9H,5-6,18H2,1-4H3.
What are the key properties of ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate?
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate is sourced from PubChem (CID 63398787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).