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

C17H21NO2S — CID 63398962

IUPACmethyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(C)c(C)c2)c(C(C)C)c1N
InChIInChI=1S/C17H21NO2S/c1-9(2)13-14(18)16(17(19)20-5)21-15(13)12-7-6-10(3)11(4)8-12/h6-9H,18H2,1-5H3
InChIKeyDXKHKKHERAKVAB-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.52
Rot. Bonds3

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

methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate (PubChem CID 63398962) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate
PubChem CID63398962
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Namemethyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(C)c(C)c2)c(C(C)C)c1N
InChIInChI=1S/C17H21NO2S/c1-9(2)13-14(18)16(17(19)20-5)21-15(13)12-7-6-10(3)11(4)8-12/h6-9H,18H2,1-5H3
InChIKeyDXKHKKHERAKVAB-UHFFFAOYSA-N
XLogP4.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate
CID 61312398
3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035171
methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate
CID 83971383
ethyl 3-amino-5-phenyl-4-propan-2-ylthiophene-2-carboxylate
CID 63399043
methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate
CID 63398957
methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate
CID 106688212
methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398880
3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035584
methyl 3-amino-4-methyl-5-(3-methylphenyl)thiophene-2-carboxylate
CID 61313970
ethyl 3-amino-5-(5-methylthiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398487
methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate
CID 81295644
3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036209

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate (CID 63398962) is methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(C)c(C)c2)c(C(C)C)c1N.
What is the InChIKey of methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate?
The InChIKey is DXKHKKHERAKVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-9(2)13-14(18)16(17(19)20-5)21-15(13)12-7-6-10(3)11(4)8-12/h6-9H,18H2,1-5H3.
What are the key properties of methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate?
methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 63398962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).