methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate

C15H15BrFNO2S — CID 63398880

IUPACmethyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc(Br)ccc2F)c(C(C)C)c1N
InChIInChI=1S/C15H15BrFNO2S/c1-7(2)11-12(18)14(15(19)20-3)21-13(11)9-6-8(16)4-5-10(9)17/h4-7H,18H2,1-3H3
InChIKeyJJWYMTBMKLXPEH-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.81
Rot. Bonds3

About methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate

methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate (PubChem CID 63398880) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
PubChem CID63398880
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC Namemethyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc(Br)ccc2F)c(C(C)C)c1N
InChIInChI=1S/C15H15BrFNO2S/c1-7(2)11-12(18)14(15(19)20-3)21-13(11)9-6-8(16)4-5-10(9)17/h4-7H,18H2,1-3H3
InChIKeyJJWYMTBMKLXPEH-UHFFFAOYSA-N
XLogP4.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.81
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-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate (CID 63398880) is methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate is COC(=O)c1sc(-c2cc(Br)ccc2F)c(C(C)C)c1N.
What is the InChIKey of methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate?
The InChIKey is JJWYMTBMKLXPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-7(2)11-12(18)14(15(19)20-3)21-13(11)9-6-8(16)4-5-10(9)17/h4-7H,18H2,1-3H3.
What are the key properties of methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate?
methyl 3-amino-5-(5-bromo-2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylate has a molecular weight of 372.26 g/mol, XLogP of 4.81, 3 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)-4-propan-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 63398880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).