5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide

C14H13BrFNO2S — CID 60735669

IUPAC5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2csc(Br)c2)cc1F
InChIInChI=1S/C14H13BrFNO2S/c1-17(14(18)10-6-13(15)20-8-10)7-9-3-4-12(19-2)11(16)5-9/h3-6,8H,7H2,1-2H3
InChIKeyXXVKQULRBFEEBO-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.93
Rot. Bonds4

About 5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide

5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide (PubChem CID 60735669) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is 5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
PubChem CID60735669
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2csc(Br)c2)cc1F
InChIInChI=1S/C14H13BrFNO2S/c1-17(14(18)10-6-13(15)20-8-10)7-9-3-4-12(19-2)11(16)5-9/h3-6,8H,7H2,1-2H3
InChIKeyXXVKQULRBFEEBO-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735666
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60652530
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78797061
N-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethoxy-N-methylbenzamide
CID 18115808
5-bromo-N-[(4-bromophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735624
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 17414612
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxy-N-methylbenzamide
CID 78796913
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylsulfanylmethyl)benzamide
CID 86978090
5-bromo-N-[(4-carbamoylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 38362636
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylthiophene-3-carboxamide
CID 60735731
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide (CID 60735669) is 5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide is COc1ccc(CN(C)C(=O)c2csc(Br)c2)cc1F.
What is the InChIKey of 5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide?
The InChIKey is XXVKQULRBFEEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-17(14(18)10-6-13(15)20-8-10)7-9-3-4-12(19-2)11(16)5-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide?
5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide has a molecular weight of 358.23 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 60735669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).