methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate

C15H17NO2S — CID 83971383

IUPACmethyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(-c2ccc(C)c(C)c2)c1N
InChIInChI=1S/C15H17NO2S/c1-8-5-6-11(7-9(8)2)12-10(3)19-14(13(12)16)15(17)18-4/h5-7H,16H2,1-4H3
InChIKeyLEOROZSIIRZMLN-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.71
Rot. Bonds2

About methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate

methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate (PubChem CID 83971383) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate
PubChem CID83971383
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Namemethyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(-c2ccc(C)c(C)c2)c1N
InChIInChI=1S/C15H17NO2S/c1-8-5-6-11(7-9(8)2)12-10(3)19-14(13(12)16)15(17)18-4/h5-7H,16H2,1-4H3
InChIKeyLEOROZSIIRZMLN-UHFFFAOYSA-N
XLogP3.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxylate
CID 83971393
methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398962
methyl 3-amino-5-methyl-4-pyridin-3-ylthiophene-2-carboxylate
CID 83971401
methyl 3-amino-5-methyl-4-pyridin-2-ylthiophene-2-carboxylate
CID 83971405
4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate
CID 4748726
ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 82028154
methyl 4-amino-3-(4-methoxy-3-methylphenyl)-1,2-thiazole-5-carboxylate
CID 13073197
methyl 6-(3,4-dimethylphenyl)-3-ethylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 19224554
methyl 4-methyl-3-(4-methylphenyl)thiophene-2-carboxylate
CID 103172898
methyl 3-amino-4-(2,5-dimethylphenyl)thiophene-2-carboxylate
CID 83971378
CID 89094995
CID 89094995
methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate
CID 67265008

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate (CID 83971383) is methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate is COC(=O)c1sc(C)c(-c2ccc(C)c(C)c2)c1N.
What is the InChIKey of methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate?
The InChIKey is LEOROZSIIRZMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-8-5-6-11(7-9(8)2)12-10(3)19-14(13(12)16)15(17)18-4/h5-7H,16H2,1-4H3.
What are the key properties of methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate?
methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 83971383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).