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

C14H18BrNOS — CID 113496387

IUPACN-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCC(CCBr)NC(=O)C1CSc2ccccc21
InChIInChI=1S/C14H18BrNOS/c1-2-10(7-8-15)16-14(17)12-9-18-13-6-4-3-5-11(12)13/h3-6,10,12H,2,7-9H2,1H3,(H,16,17)
InChIKeyAAVLUDVQXWHFJB-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.56
Rot. Bonds5

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

N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 113496387) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID113496387
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC NameN-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCC(CCBr)NC(=O)C1CSc2ccccc21
InChIInChI=1S/C14H18BrNOS/c1-2-10(7-8-15)16-14(17)12-9-18-13-6-4-3-5-11(12)13/h3-6,10,12H,2,7-9H2,1H3,(H,16,17)
InChIKeyAAVLUDVQXWHFJB-UHFFFAOYSA-N
XLogP3.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114307545
N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214006
N-(4-hydroxypentan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113376574
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
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238
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
1-(2,3-dihydro-1-benzothiophen-3-yl)pentan-1-one
CID 105086614
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 113496387) is N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide is CCC(CCBr)NC(=O)C1CSc2ccccc21.
What is the InChIKey of N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is AAVLUDVQXWHFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c1-2-10(7-8-15)16-14(17)12-9-18-13-6-4-3-5-11(12)13/h3-6,10,12H,2,7-9H2,1H3,(H,16,17).
What are the key properties of N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 328.28 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 113496387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).