5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide

C13H10BrClFNOS — CID 79987282

IUPAC5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(F)c(Cl)c2)sc1Br
InChIInChI=1S/C13H10BrClFNOS/c1-7-4-11(19-12(7)14)13(18)17-6-8-2-3-10(16)9(15)5-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeyPABHDTHXDSLIJB-UHFFFAOYSA-N
MW362.65 g/mol
LogP4.54
Rot. Bonds3

About 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide

5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide (PubChem CID 79987282) has the molecular formula C13H10BrClFNOS and a molecular weight of 362.65 g/mol. Its IUPAC name is 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide
PubChem CID79987282
Molecular FormulaC13H10BrClFNOS
Molecular Weight362.65 g/mol
Exact Mass360.93
IUPAC Name5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(F)c(Cl)c2)sc1Br
InChIInChI=1S/C13H10BrClFNOS/c1-7-4-11(19-12(7)14)13(18)17-6-8-2-3-10(16)9(15)5-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeyPABHDTHXDSLIJB-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-4-methyl-N-[(4-propan-2-ylphenyl)methyl]thiophene-2-carboxamide
CID 79986981
2,5-dibromo-N-[(3-chloro-4-fluorophenyl)methyl]thiophene-3-carboxamide
CID 113237311
N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46921232
(5-bromo-4-methylthiophen-2-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82875843
5-bromo-N-(furan-3-ylmethyl)-4-methylthiophene-2-carboxamide
CID 115683147
5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-4-methylthiophene-2-carboxamide
CID 79929368
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-fluorobenzamide
CID 103707226
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
N-[(3-chloro-4-fluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107028470
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
2-[2-[[(5-bromo-4-methylthiophene-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 81313381

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide (CID 79987282) is 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCc2ccc(F)c(Cl)c2)sc1Br.
What is the InChIKey of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide?
The InChIKey is PABHDTHXDSLIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNOS/c1-7-4-11(19-12(7)14)13(18)17-6-8-2-3-10(16)9(15)5-8/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide?
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide has a molecular weight of 362.65 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79987282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).