N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C14H11BrN2OS — CID 113268388

IUPACN-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccnc1Br)C1CSc2ccccc21
InChIInChI=1S/C14H11BrN2OS/c15-13-11(5-3-7-16-13)17-14(18)10-8-19-12-6-2-1-4-9(10)12/h1-7,10H,8H2,(H,17,18)
InChIKeyMVGMGEWAEDTZLN-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.67
Rot. Bonds2

About N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 113268388) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID113268388
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC NameN-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccnc1Br)C1CSc2ccccc21
InChIInChI=1S/C14H11BrN2OS/c15-13-11(5-3-7-16-13)17-14(18)10-8-19-12-6-2-1-4-9(10)12/h1-7,10H,8H2,(H,17,18)
InChIKeyMVGMGEWAEDTZLN-UHFFFAOYSA-N
XLogP3.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-2-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 75504594
N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114298085
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993536
N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213650
(3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 95771444
N-(3-bromo-5-methyl-2-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 75388630
N-(5-chloropyrazin-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107595846
N-(2-bromo-3-pyridinyl)-2-methylcyclopropane-1-carboxamide
CID 103819502
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-pyridin-2-ylethanone
CID 105108004
(3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 100693808
N-(2-bromo-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 103841304
N-(2-bromo-3-pyridinyl)oxane-4-carboxamide
CID 103819148

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 113268388) is N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(Nc1cccnc1Br)C1CSc2ccccc21.
What is the InChIKey of N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is MVGMGEWAEDTZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-13-11(5-3-7-16-13)17-14(18)10-8-19-12-6-2-1-4-9(10)12/h1-7,10H,8H2,(H,17,18).
What are the key properties of N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 335.23 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 113268388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).