methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate

C13H11F2NO2S — CID 83971409

IUPACmethyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(-c2cc(F)ccc2F)c1N
InChIInChI=1S/C13H11F2NO2S/c1-6-10(8-5-7(14)3-4-9(8)15)11(16)12(19-6)13(17)18-2/h3-5H,16H2,1-2H3
InChIKeyKBXJXNYKIXKMEU-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.37
Rot. Bonds2

About methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate

methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate (PubChem CID 83971409) has the molecular formula C13H11F2NO2S and a molecular weight of 283.30 g/mol. Its IUPAC name is methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate
PubChem CID83971409
Molecular FormulaC13H11F2NO2S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Namemethyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(-c2cc(F)ccc2F)c1N
InChIInChI=1S/C13H11F2NO2S/c1-6-10(8-5-7(14)3-4-9(8)15)11(16)12(19-6)13(17)18-2/h3-5H,16H2,1-2H3
InChIKeyKBXJXNYKIXKMEU-UHFFFAOYSA-N
XLogP3.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-amino-4-phenylthiophene-3-carboxylate
CID 73242
Methyl 2-amino-4-phenylthiophene-3-carboxylate
CID 685886
Ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
CID 674768
Methyl 2-amino-5-phenylthiophene-3-carboxylate
CID 705256
Methyl 3-aminobenzo[b]thiophene-2-carboxylate
CID 874720
Ethyl 2-amino-5-phenylthiophene-3-carboxylate
CID 638860
Ethyl 2-amino-4-(4-aminophenyl)thiophene-3-carboxylate
CID 60001348
Methyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 712411
Ethyl 2-amino-5-(cyanosulfanyl)-4-phenylthiophene-3-carboxylate
CID 627637
Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
CID 693902
Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 603397
Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
CID 619692

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate (CID 83971409) is methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate is COC(=O)c1sc(C)c(-c2cc(F)ccc2F)c1N.
What is the InChIKey of methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate?
The InChIKey is KBXJXNYKIXKMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2S/c1-6-10(8-5-7(14)3-4-9(8)15)11(16)12(19-6)13(17)18-2/h3-5H,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate?
methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate has a molecular weight of 283.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 83971409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).