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

C14H15FN2O2S — CID 103420735

IUPACmethyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2cccc(F)c2)cc1N
InChIInChI=1S/C14H15FN2O2S/c1-17(8-9-4-3-5-10(15)6-9)12-7-11(16)13(20-12)14(18)19-2/h3-7H,8,16H2,1-2H3
InChIKeyPIFGLAYYIVFQNG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.89
Rot. Bonds4

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

methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate (PubChem CID 103420735) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate
PubChem CID103420735
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Namemethyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2cccc(F)c2)cc1N
InChIInChI=1S/C14H15FN2O2S/c1-17(8-9-4-3-5-10(15)6-9)12-7-11(16)13(20-12)14(18)19-2/h3-7H,8,16H2,1-2H3
InChIKeyPIFGLAYYIVFQNG-UHFFFAOYSA-N
XLogP2.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-[(2-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 579516
Ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714559
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 3-[(3-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 898819
methyl 2-(acetylamino)-5-[N-(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-car boxylate
CID 1131000
Ethyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 122192760
Cisd2 agonist 1
CID 167489009
Methyl 2-amino-5-(anilinocarbonyl)-4-methylthiophene-3-carboxylate
CID 1518289
Methyl 3-[(4-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 2808545
Diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate
CID 2823787
Methyl 3-[(3-fluorobenzyl)(methylsulfonyl)amino]thiophene-2-carboxylate
CID 7245590

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate (CID 103420735) is methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate is COC(=O)c1sc(N(C)Cc2cccc(F)c2)cc1N.
What is the InChIKey of methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate?
The InChIKey is PIFGLAYYIVFQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-17(8-9-4-3-5-10(15)6-9)12-7-11(16)13(20-12)14(18)19-2/h3-7H,8,16H2,1-2H3.
What are the key properties of methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate?
methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 103420735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).