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

C12H9BrClNO2S — CID 107955508

IUPACmethyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc(Cl)cc(Br)c2)cc1N
InChIInChI=1S/C12H9BrClNO2S/c1-17-12(16)11-9(15)5-10(18-11)6-2-7(13)4-8(14)3-6/h2-5H,15H2,1H3
InChIKeyLRSWNXCEBJKNQH-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.20
Rot. Bonds2

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

methyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate (PubChem CID 107955508) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is methyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate
PubChem CID107955508
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Namemethyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc(Cl)cc(Br)c2)cc1N
InChIInChI=1S/C12H9BrClNO2S/c1-17-12(16)11-9(15)5-10(18-11)6-2-7(13)4-8(14)3-6/h2-5H,15H2,1H3
InChIKeyLRSWNXCEBJKNQH-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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Related Compounds

methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate
CID 81294950
methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate
CID 43155528
methyl 3-amino-5-(4-iodophenyl)thiophene-2-carboxylate
CID 43155534
methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
CID 11994774
methyl 3-amino-5-(2-chloro-6-fluorophenyl)thiophene-2-carboxylate
CID 43155527
methyl 3-amino-5-(3-chloro-2-fluorophenyl)thiophene-2-carboxylate
CID 81266303
methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 157100937
methyl 2-(3-bromo-5-chlorophenyl)benzoate
CID 142754386
methyl 3-amino-5-ethynylthiophene-2-carboxylate
CID 59857028
methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 43155499
methyl 3-amino-5-(5-methylfuran-2-yl)thiophene-2-carboxylate
CID 43155482
3-amino-5-(3,5-dimethoxyphenyl)thiophene-2-carboxylic acid
CID 83035354

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate (CID 107955508) is methyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2cc(Cl)cc(Br)c2)cc1N.
What is the InChIKey of methyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate?
The InChIKey is LRSWNXCEBJKNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c1-17-12(16)11-9(15)5-10(18-11)6-2-7(13)4-8(14)3-6/h2-5H,15H2,1H3.
What are the key properties of methyl 3-amino-5-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate?
methyl 3-amino-5-(3-bromo-5-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-(3-bromo-5-chlorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 107955508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).