N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

C15H18ClNOS — CID 114300470

IUPACN-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NC1(CCl)CCCC1)C1CSc2ccccc21
InChIInChI=1S/C15H18ClNOS/c16-10-15(7-3-4-8-15)17-14(18)12-9-19-13-6-2-1-5-11(12)13/h1-2,5-6,12H,3-4,7-10H2,(H,17,18)
InChIKeyIDBLPVJOCLQBTJ-UHFFFAOYSA-N
MW295.83 g/mol
LogP3.54
Rot. Bonds3

About N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 114300470) has the molecular formula C15H18ClNOS and a molecular weight of 295.83 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID114300470
Molecular FormulaC15H18ClNOS
Molecular Weight295.83 g/mol
Exact Mass295.08
IUPAC NameN-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NC1(CCl)CCCC1)C1CSc2ccccc21
InChIInChI=1S/C15H18ClNOS/c16-10-15(7-3-4-8-15)17-14(18)12-9-19-13-6-2-1-5-11(12)13/h1-2,5-6,12H,3-4,7-10H2,(H,17,18)
InChIKeyIDBLPVJOCLQBTJ-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 53.54
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

1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 79213970
N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 115362476
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119404536
N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114298085
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261
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
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 114300470) is N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NC1(CCl)CCCC1)C1CSc2ccccc21.
What is the InChIKey of N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is IDBLPVJOCLQBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c16-10-15(7-3-4-8-15)17-14(18)12-9-19-13-6-2-1-5-11(12)13/h1-2,5-6,12H,3-4,7-10H2,(H,17,18).
What are the key properties of N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 295.83 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 114300470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).