ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate

C16H19NO3S — CID 82028154

IUPACethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C)c1-c1ccc(OC)c(C)c1
InChIInChI=1S/C16H19NO3S/c1-5-20-16(18)14-13(10(3)21-15(14)17)11-6-7-12(19-4)9(2)8-11/h6-8H,5,17H2,1-4H3
InChIKeyCZVZDVKXXPOXEY-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.80
Rot. Bonds4

About ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate

ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate (PubChem CID 82028154) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
PubChem CID82028154
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Nameethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C)c1-c1ccc(OC)c(C)c1
InChIInChI=1S/C16H19NO3S/c1-5-20-16(18)14-13(10(3)21-15(14)17)11-6-7-12(19-4)9(2)8-11/h6-8H,5,17H2,1-4H3
InChIKeyCZVZDVKXXPOXEY-UHFFFAOYSA-N
XLogP3.80
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(4-chloro-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 39079141
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 23876181
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140
ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate
CID 39079152
ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 2946707
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 167938602
methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate
CID 903836
diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 11291749
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 1295778

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate (CID 82028154) is ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C)c1-c1ccc(OC)c(C)c1.
What is the InChIKey of ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is CZVZDVKXXPOXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-5-20-16(18)14-13(10(3)21-15(14)17)11-6-7-12(19-4)9(2)8-11/h6-8H,5,17H2,1-4H3.
What are the key properties of ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate?
ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 82028154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).