methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate

C17H19FN2O2S — CID 39079628

IUPACmethyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(CN2CCCC2)c1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O2S/c1-22-17(21)15-14(11-4-6-12(18)7-5-11)13(23-16(15)19)10-20-8-2-3-9-20/h4-7H,2-3,8-10,19H2,1H3
InChIKeyYJJVQSPYQFKPQJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.52
Rot. Bonds4

About methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate

methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate (PubChem CID 39079628) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate
PubChem CID39079628
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Namemethyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(CN2CCCC2)c1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O2S/c1-22-17(21)15-14(11-4-6-12(18)7-5-11)13(23-16(15)19)10-20-8-2-3-9-20/h4-7H,2-3,8-10,19H2,1H3
InChIKeyYJJVQSPYQFKPQJ-UHFFFAOYSA-N
XLogP3.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.52
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

methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate
CID 39079738
methyl 2-amino-5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 39079184
ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 39079420
methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate
CID 71668939
methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 39079592
4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine
CID 110180089
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
methyl 2-(4-fluorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 22335623
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
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-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117245099

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate (CID 39079628) is methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate is COC(=O)c1c(N)sc(CN2CCCC2)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate?
The InChIKey is YJJVQSPYQFKPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-22-17(21)15-14(11-4-6-12(18)7-5-11)13(23-16(15)19)10-20-8-2-3-9-20/h4-7H,2-3,8-10,19H2,1H3.
What are the key properties of methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate?
methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate is sourced from PubChem (CID 39079628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).