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

C15H17FN2O2S — CID 103418155

IUPACethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N(C)Cc2ccc(F)cc2)cc1N
InChIInChI=1S/C15H17FN2O2S/c1-3-20-15(19)14-12(17)8-13(21-14)18(2)9-10-4-6-11(16)7-5-10/h4-8H,3,9,17H2,1-2H3
InChIKeyTVHYFIAARUPJBC-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.28
Rot. Bonds5

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

ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate (PubChem CID 103418155) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate
PubChem CID103418155
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Nameethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N(C)Cc2ccc(F)cc2)cc1N
InChIInChI=1S/C15H17FN2O2S/c1-3-20-15(19)14-12(17)8-13(21-14)18(2)9-10-4-6-11(16)7-5-10/h4-8H,3,9,17H2,1-2H3
InChIKeyTVHYFIAARUPJBC-UHFFFAOYSA-N
XLogP3.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714559
Ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1084374
Methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-propanamidothiophene-3-carboxylate
CID 1130885
5-Amino-3-(3-p-tolyl-ureido)-thiophene-2-carboxylic acid methyl ester
CID 44272187
methyl 2-(acetylamino)-5-[N-(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-car boxylate
CID 1131000
Ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 138490342
ethyl 2-[(4-fluorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2810966
Ethyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 122192760
Cisd2 agonist 1
CID 167489009
Diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate
CID 2823787
Ethyl 5-(dimethylcarbamoyl)-2-{[(4-fluorophenyl)carbamoyl]amino}-4-methylthiophene-3-carboxylate
CID 15988228

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate (CID 103418155) is ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(N(C)Cc2ccc(F)cc2)cc1N.
What is the InChIKey of ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate?
The InChIKey is TVHYFIAARUPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-3-20-15(19)14-12(17)8-13(21-14)18(2)9-10-4-6-11(16)7-5-10/h4-8H,3,9,17H2,1-2H3.
What are the key properties of ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate?
ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 103418155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).