ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

C15H17NO2S — CID 727598

IUPACethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1N
InChIInChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)10(3)7-11/h5-8H,4,16H2,1-3H3
InChIKeyKLIHUUITIBDJMQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.79
Rot. Bonds3

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

ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 727598) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID727598
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Nameethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1N
InChIInChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)10(3)7-11/h5-8H,4,16H2,1-3H3
InChIKeyKLIHUUITIBDJMQ-UHFFFAOYSA-N
XLogP3.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
CID 71076033
ethyl 2-amino-4-(3-methylphenyl)thiophene-3-carboxylate
CID 3713155
ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 1177249
ethyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 703945
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124
ethyl 2-amino-4-(4-cyclopropylphenyl)thiophene-3-carboxylate
CID 14142699
propyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3795665
ethyl 4-(3,4-dimethylphenyl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
CID 19187843
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1009163
methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 874645
trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058279

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (CID 727598) is ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1N.
What is the InChIKey of ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is KLIHUUITIBDJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)10(3)7-11/h5-8H,4,16H2,1-3H3.
What are the key properties of ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 727598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).