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

C13H16BrNOS — CID 114307545

IUPACN-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCC(CBr)NC(=O)C1CSc2ccccc21
InChIInChI=1S/C13H16BrNOS/c1-2-9(7-14)15-13(16)11-8-17-12-6-4-3-5-10(11)12/h3-6,9,11H,2,7-8H2,1H3,(H,15,16)
InChIKeyOTPILWCGCVIRLM-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.17
Rot. Bonds4

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

N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 114307545) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID114307545
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCC(CBr)NC(=O)C1CSc2ccccc21
InChIInChI=1S/C13H16BrNOS/c1-2-9(7-14)15-13(16)11-8-17-12-6-4-3-5-10(11)12/h3-6,9,11H,2,7-8H2,1H3,(H,15,16)
InChIKeyOTPILWCGCVIRLM-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.17
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-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113496387
N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214006
N-(1-bromobutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 114307725
N-(4-hydroxypentan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113376574
N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993515
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 79213216
N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 102554600
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938
N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 80671289
1-(2,3-dihydro-1-benzothiophen-3-yl)pentan-1-one
CID 105086614
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921

Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 114307545) is N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide is CCC(CBr)NC(=O)C1CSc2ccccc21.
What is the InChIKey of N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is OTPILWCGCVIRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-2-9(7-14)15-13(16)11-8-17-12-6-4-3-5-10(11)12/h3-6,9,11H,2,7-8H2,1H3,(H,15,16).
What are the key properties of N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 314.25 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 114307545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).