N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide

C12H12BrNOS — CID 114310766

IUPACN-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
SMILESCC(CBr)NC(=O)c1csc2ccccc12
InChIInChI=1S/C12H12BrNOS/c1-8(6-13)14-12(15)10-7-16-11-5-3-2-4-9(10)11/h2-5,7-8H,6H2,1H3,(H,14,15)
InChIKeyBIDXQEVWVRNRCB-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.41
Rot. Bonds3

About N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide

N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide (PubChem CID 114310766) has the molecular formula C12H12BrNOS and a molecular weight of 298.20 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
PubChem CID114310766
Molecular FormulaC12H12BrNOS
Molecular Weight298.20 g/mol
Exact Mass296.98
IUPAC NameN-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
SMILESCC(CBr)NC(=O)c1csc2ccccc12
InChIInChI=1S/C12H12BrNOS/c1-8(6-13)14-12(15)10-7-16-11-5-3-2-4-9(10)11/h2-5,7-8H,6H2,1H3,(H,14,15)
InChIKeyBIDXQEVWVRNRCB-UHFFFAOYSA-N
XLogP3.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
CID 1246729
(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid
CID 55012835
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114308191
N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide
CID 103578886
N-[(1S)-1-pyridin-2-ylethyl]-1-benzothiophene-3-carboxamide
CID 25343199
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-bromobenzamide
CID 119106153
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-(1-bromopropan-2-yl)-4,5-dimethylthiophene-3-carboxamide
CID 131015402
N-(3-hydroxy-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 115884348
N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 113275632
N-(2-hydroxy-4-methylpentyl)-1-benzothiophene-3-carboxamide
CID 103770892

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide (CID 114310766) is N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide is CC(CBr)NC(=O)c1csc2ccccc12.
What is the InChIKey of N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is BIDXQEVWVRNRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-8(6-13)14-12(15)10-7-16-11-5-3-2-4-9(10)11/h2-5,7-8H,6H2,1H3,(H,14,15).
What are the key properties of N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide?
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 298.20 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 114310766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).