methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate

C12H9BrFNO2S — CID 43155528

IUPACmethyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc(Br)ccc2F)cc1N
InChIInChI=1S/C12H9BrFNO2S/c1-17-12(16)11-9(15)5-10(18-11)7-4-6(13)2-3-8(7)14/h2-5H,15H2,1H3
InChIKeyVMQMQHKHPOAVAH-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.69
Rot. Bonds2

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

methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate (PubChem CID 43155528) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate
PubChem CID43155528
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Namemethyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc(Br)ccc2F)cc1N
InChIInChI=1S/C12H9BrFNO2S/c1-17-12(16)11-9(15)5-10(18-11)7-4-6(13)2-3-8(7)14/h2-5H,15H2,1H3
InChIKeyVMQMQHKHPOAVAH-UHFFFAOYSA-N
XLogP3.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylic acid
CID 83035554
methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398880
methyl 3-amino-5-(3-chloro-2-fluorophenyl)thiophene-2-carboxylate
CID 81266303
methyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate
CID 107955508
methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 43155499
methyl 3-amino-5-(2-chloro-6-fluorophenyl)thiophene-2-carboxylate
CID 43155527
3-amino-5-(2-fluoro-5-methylphenyl)thiophene-2-carboxylic acid
CID 83035353
methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate
CID 81294950
methyl 3-amino-5-(4-iodophenyl)thiophene-2-carboxylate
CID 43155534
methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate
CID 116865037
methyl 3-amino-5-(5-methylfuran-2-yl)thiophene-2-carboxylate
CID 43155482
methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
CID 11994774

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate (CID 43155528) is methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2cc(Br)ccc2F)cc1N.
What is the InChIKey of methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate?
The InChIKey is VMQMQHKHPOAVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c1-17-12(16)11-9(15)5-10(18-11)7-4-6(13)2-3-8(7)14/h2-5H,15H2,1H3.
What are the key properties of methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate?
methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 3.69, 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-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 43155528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).