N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H18BrNOS — CID 60794958

IUPACN-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18BrNOS/c1-10-7-13(18)8-11(2)16(10)19-17(20)15-9-12-5-3-4-6-14(12)21-15/h7-9H,3-6H2,1-2H3,(H,19,20)
InChIKeyXSEYDUJDZFYDHL-UHFFFAOYSA-N
MW364.31 g/mol
LogP5.26
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60794958) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID60794958
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18BrNOS/c1-10-7-13(18)8-11(2)16(10)19-17(20)15-9-12-5-3-4-6-14(12)21-15/h7-9H,3-6H2,1-2H3,(H,19,20)
InChIKeyXSEYDUJDZFYDHL-UHFFFAOYSA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 115629881
N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2671075
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-(5-bromo-2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63531172
N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2679162
N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519
1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea
CID 17268199
N-methylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134490422
N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 86880731
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010
N-(5-bromo-2-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62908077
N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103753358

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60794958) is N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1cc(Br)cc(C)c1NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XSEYDUJDZFYDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-10-7-13(18)8-11(2)16(10)19-17(20)15-9-12-5-3-4-6-14(12)21-15/h7-9H,3-6H2,1-2H3,(H,19,20).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 364.31 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60794958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).