N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C16H16BrNOS — CID 103820362

IUPACN-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCc1c(Br)cccc1NC(=O)C1CCCc2sccc21
InChIInChI=1S/C16H16BrNOS/c1-10-13(17)5-3-6-14(10)18-16(19)12-4-2-7-15-11(12)8-9-20-15/h3,5-6,8-9,12H,2,4,7H2,1H3,(H,18,19)
InChIKeyYXTDUEULEDBCTG-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.88
Rot. Bonds2

About N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 103820362) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID103820362
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC NameN-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCc1c(Br)cccc1NC(=O)C1CCCc2sccc21
InChIInChI=1S/C16H16BrNOS/c1-10-13(17)5-3-6-14(10)18-16(19)12-4-2-7-15-11(12)8-9-20-15/h3,5-6,8-9,12H,2,4,7H2,1H3,(H,18,19)
InChIKeyYXTDUEULEDBCTG-UHFFFAOYSA-N
XLogP4.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104724093
N-(3-bromo-2-methylphenyl)cyclopentanecarboxamide
CID 103639120
N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 107620591
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
N-(3-acetamido-2-methylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 134063134
(2S)-N-(3-bromo-2-methylphenyl)pyrrolidine-2-carboxamide
CID 103794811
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 103953226
N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 107625201
(2-methylthiophen-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102839735
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104956627
N-[(2R)-1-aminopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104877059

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 103820362) is N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is Cc1c(Br)cccc1NC(=O)C1CCCc2sccc21.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is YXTDUEULEDBCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-10-13(17)5-3-6-14(10)18-16(19)12-4-2-7-15-11(12)8-9-20-15/h3,5-6,8-9,12H,2,4,7H2,1H3,(H,18,19).
What are the key properties of N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 350.28 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 103820362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).