ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate

C19H25FN2O2S — CID 39079420

IUPACethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCCCN(C)Cc1sc(N)c(C(=O)OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C19H25FN2O2S/c1-4-6-11-22(3)12-15-16(13-7-9-14(20)10-8-13)17(18(21)25-15)19(23)24-5-2/h7-10H,4-6,11-12,21H2,1-3H3
InChIKeyWTYJSXHMJAMYLM-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.55
Rot. Bonds8

About ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 39079420) has the molecular formula C19H25FN2O2S and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID39079420
Molecular FormulaC19H25FN2O2S
Molecular Weight364.49 g/mol
Exact Mass364.16
IUPAC Nameethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCCCN(C)Cc1sc(N)c(C(=O)OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C19H25FN2O2S/c1-4-6-11-22(3)12-15-16(13-7-9-14(20)10-8-13)17(18(21)25-15)19(23)24-5-2/h7-10H,4-6,11-12,21H2,1-3H3
InChIKeyWTYJSXHMJAMYLM-UHFFFAOYSA-N
XLogP4.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.55
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-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate
CID 2308588
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
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate
CID 71668939
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate
CID 39079628
ethyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006756
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 39079592
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 39079420) is ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCCCN(C)Cc1sc(N)c(C(=O)OCC)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is WTYJSXHMJAMYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O2S/c1-4-6-11-22(3)12-15-16(13-7-9-14(20)10-8-13)17(18(21)25-15)19(23)24-5-2/h7-10H,4-6,11-12,21H2,1-3H3.
What are the key properties of ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 39079420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).