N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C16H15BrN2OS — CID 79213644

IUPACN-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(Br)cc(N)c1NC(=O)C1CSc2ccccc21
InChIInChI=1S/C16H15BrN2OS/c1-9-6-10(17)7-13(18)15(9)19-16(20)12-8-21-14-5-3-2-4-11(12)14/h2-7,12H,8,18H2,1H3,(H,19,20)
InChIKeyYGBIVZSNEQIKLH-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.17
Rot. Bonds2

About N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79213644) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79213644
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC NameN-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(Br)cc(N)c1NC(=O)C1CSc2ccccc21
InChIInChI=1S/C16H15BrN2OS/c1-9-6-10(17)7-13(18)15(9)19-16(20)12-8-21-14-5-3-2-4-11(12)14/h2-7,12H,8,18H2,1H3,(H,19,20)
InChIKeyYGBIVZSNEQIKLH-UHFFFAOYSA-N
XLogP4.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-5-methyl-2-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 75388630
5-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3-methylthiophene-2-carboxylic acid
CID 79213967
N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide
CID 80594661
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993536
N-(3-acetylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993497
N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide
CID 63010459
N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113268388
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212932
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-(2-amino-4-bromo-6-methylphenyl)-2-cycloheptylacetamide
CID 114457042
1-(2-amino-4-bromo-6-methylphenyl)-3-(2-chlorophenyl)urea
CID 43551461

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79213644) is N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is Cc1cc(Br)cc(N)c1NC(=O)C1CSc2ccccc21.
What is the InChIKey of N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is YGBIVZSNEQIKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-9-6-10(17)7-13(18)15(9)19-16(20)12-8-21-14-5-3-2-4-11(12)14/h2-7,12H,8,18H2,1H3,(H,19,20).
What are the key properties of N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 363.28 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79213644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).