methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate

C12H9ClFNO2S — CID 43155487

IUPACmethyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(F)cc2Cl)cc1N
InChIInChI=1S/C12H9ClFNO2S/c1-17-12(16)11-9(15)5-10(18-11)7-3-2-6(14)4-8(7)13/h2-5H,15H2,1H3
InChIKeyZJNVYHZFJZLCJW-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.58
Rot. Bonds2

About methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate

methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate (PubChem CID 43155487) has the molecular formula C12H9ClFNO2S and a molecular weight of 285.73 g/mol. Its IUPAC name is methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate
PubChem CID43155487
Molecular FormulaC12H9ClFNO2S
Molecular Weight285.73 g/mol
Exact Mass285.00
IUPAC Namemethyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(F)cc2Cl)cc1N
InChIInChI=1S/C12H9ClFNO2S/c1-17-12(16)11-9(15)5-10(18-11)7-3-2-6(14)4-8(7)13/h2-5H,15H2,1H3
InChIKeyZJNVYHZFJZLCJW-UHFFFAOYSA-N
XLogP3.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate (CID 43155487) is methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(F)cc2Cl)cc1N.
What is the InChIKey of methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate?
The InChIKey is ZJNVYHZFJZLCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2S/c1-17-12(16)11-9(15)5-10(18-11)7-3-2-6(14)4-8(7)13/h2-5H,15H2,1H3.
What are the key properties of methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate?
methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 285.73 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2-chloro-4-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 43155487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).