methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

C20H28N2O2S — CID 39079592

IUPACmethyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCN(CC)Cc1sc(N)c(C(=O)OC)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C20H28N2O2S/c1-6-22(7-2)12-16-17(18(19(21)25-16)20(23)24-5)15-10-8-14(9-11-15)13(3)4/h8-11,13H,6-7,12,21H2,1-5H3
InChIKeyXMAYHWQVEIBDHD-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.75
Rot. Bonds7

About methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (PubChem CID 39079592) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
PubChem CID39079592
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Namemethyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCN(CC)Cc1sc(N)c(C(=O)OC)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C20H28N2O2S/c1-6-22(7-2)12-16-17(18(19(21)25-16)20(23)24-5)15-10-8-14(9-11-15)13(3)4/h8-11,13H,6-7,12,21H2,1-5H3
InChIKeyXMAYHWQVEIBDHD-UHFFFAOYSA-N
XLogP4.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-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 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate
CID 903836
methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate
CID 71668939
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-5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 39079184
2-amino-5-ethyl-4-(4-methylphenyl)-N-propan-2-ylthiophene-3-carboxamide
CID 82056734
methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate
CID 39079628
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate
CID 82056723
ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 39079420
methyl 2-(cyclopropanecarbonylamino)-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 5183064
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (CID 39079592) is methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is CCN(CC)Cc1sc(N)c(C(=O)OC)c1-c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The InChIKey is XMAYHWQVEIBDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-6-22(7-2)12-16-17(18(19(21)25-16)20(23)24-5)15-10-8-14(9-11-15)13(3)4/h8-11,13H,6-7,12,21H2,1-5H3.
What are the key properties of methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate has a molecular weight of 360.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 39079592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).