methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate

C12H9BrClNO2S — CID 81294950

IUPACmethyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Br)c(Cl)c2)cc1N
InChIInChI=1S/C12H9BrClNO2S/c1-17-12(16)11-9(15)5-10(18-11)6-2-3-7(13)8(14)4-6/h2-5H,15H2,1H3
InChIKeyCFPQYGJZDKHNLB-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.20
Rot. Bonds2

About methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate

methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate (PubChem CID 81294950) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate
PubChem CID81294950
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Namemethyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Br)c(Cl)c2)cc1N
InChIInChI=1S/C12H9BrClNO2S/c1-17-12(16)11-9(15)5-10(18-11)6-2-3-7(13)8(14)4-6/h2-5H,15H2,1H3
InChIKeyCFPQYGJZDKHNLB-UHFFFAOYSA-N
XLogP4.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 54.20
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-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate (CID 81294950) is methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(Br)c(Cl)c2)cc1N.
What is the InChIKey of methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate?
The InChIKey is CFPQYGJZDKHNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c1-17-12(16)11-9(15)5-10(18-11)6-2-3-7(13)8(14)4-6/h2-5H,15H2,1H3.
What are the key properties of methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate?
methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate has a molecular weight of 346.63 g/mol, XLogP of 4.20, 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-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 81294950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).