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

C13H12F2N2O2S — CID 103417624

IUPACmethyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCc2cc(F)ccc2F)cc1N
InChIInChI=1S/C13H12F2N2O2S/c1-19-13(18)12-10(16)5-11(20-12)17-6-7-4-8(14)2-3-9(7)15/h2-5,17H,6,16H2,1H3
InChIKeyQIHUZOOOUZDTNE-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.01
Rot. Bonds4

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

methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate (PubChem CID 103417624) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate
PubChem CID103417624
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Namemethyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCc2cc(F)ccc2F)cc1N
InChIInChI=1S/C13H12F2N2O2S/c1-19-13(18)12-10(16)5-11(20-12)17-6-7-4-8(14)2-3-9(7)15/h2-5,17H,6,16H2,1H3
InChIKeyQIHUZOOOUZDTNE-UHFFFAOYSA-N
XLogP3.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-[(2-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 579516
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714559
5-[Anilino(oxo)methyl]-4-methyl-2-(1-oxopropylamino)-3-thiophenecarboxylic acid methyl ester
CID 829010
Methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-propanamidothiophene-3-carboxylate
CID 1130885
5-[(3-Aminoanilino)-oxomethyl]-4-methyl-2-(1-oxobutylamino)-3-thiophenecarboxylic acid methyl ester
CID 1373890
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-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 138490342
Methyl 2-amino-4-methyl-5-[(2-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 874627
Methyl 2-amino-4-methyl-5-(p-tolylcarbamoyl)thiophene-3-carboxylate
CID 1350133

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate (CID 103417624) is methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate is COC(=O)c1sc(NCc2cc(F)ccc2F)cc1N.
What is the InChIKey of methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate?
The InChIKey is QIHUZOOOUZDTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-19-13(18)12-10(16)5-11(20-12)17-6-7-4-8(14)2-3-9(7)15/h2-5,17H,6,16H2,1H3.
What are the key properties of methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate?
methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate has a molecular weight of 298.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 103417624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).