N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide

C12H8BrClFNOS — CID 46590836

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)c1ccc(Cl)s1
InChIInChI=1S/C12H8BrClFNOS/c13-8-1-2-9(15)7(5-8)6-16-12(17)10-3-4-11(14)18-10/h1-5H,6H2,(H,16,17)
InChIKeySDHRSODRWUQCAP-UHFFFAOYSA-N
MW348.62 g/mol
LogP4.23
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 46590836) has the molecular formula C12H8BrClFNOS and a molecular weight of 348.62 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide
PubChem CID46590836
Molecular FormulaC12H8BrClFNOS
Molecular Weight348.62 g/mol
Exact Mass346.92
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)c1ccc(Cl)s1
InChIInChI=1S/C12H8BrClFNOS/c13-8-1-2-9(15)7(5-8)6-16-12(17)10-3-4-11(14)18-10/h1-5H,6H2,(H,16,17)
InChIKeySDHRSODRWUQCAP-UHFFFAOYSA-N
XLogP4.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide (CID 46590836) is N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide is O=C(NCc1cc(Br)ccc1F)c1ccc(Cl)s1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is SDHRSODRWUQCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFNOS/c13-8-1-2-9(15)7(5-8)6-16-12(17)10-3-4-11(14)18-10/h1-5H,6H2,(H,16,17).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 348.62 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 46590836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).