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

C13H16BrNO2S — CID 114155388

IUPACN-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCOCC(CBr)NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H16BrNO2S/c1-17-8-10(7-14)15-13(16)12-6-9-4-2-3-5-11(9)18-12/h2-5,10,12H,6-8H2,1H3,(H,15,16)
InChIKeyAEKTVPSEFMQKEI-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.23
Rot. Bonds5

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

N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 114155388) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID114155388
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCOCC(CBr)NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H16BrNO2S/c1-17-8-10(7-14)15-13(16)12-6-9-4-2-3-5-11(9)18-12/h2-5,10,12H,6-8H2,1H3,(H,15,16)
InChIKeyAEKTVPSEFMQKEI-UHFFFAOYSA-N
XLogP2.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 113274486
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
CID 43409716
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114155365
N-(1-bromo-3-methoxypropan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 114155231
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114313238
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79215741
N-(dicyclopropylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42938008
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
N-[(1R)-2-hydroxy-1-phenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 103772752

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 114155388) is N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide is COCC(CBr)NC(=O)C1Cc2ccccc2S1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is AEKTVPSEFMQKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-17-8-10(7-14)15-13(16)12-6-9-4-2-3-5-11(9)18-12/h2-5,10,12H,6-8H2,1H3,(H,15,16).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 330.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114155388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).