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

C16H20ClNOS — CID 115363885

IUPACN-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(CCl)CCCC1)C1Cc2ccccc2S1
InChIInChI=1S/C16H20ClNOS/c17-10-16(7-3-4-8-16)11-18-15(19)14-9-12-5-1-2-6-13(12)20-14/h1-2,5-6,14H,3-4,7-11H2,(H,18,19)
InChIKeyCQIJTHQIMNZDKR-UHFFFAOYSA-N
MW309.86 g/mol
LogP3.62
Rot. Bonds4

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

N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 115363885) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID115363885
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(CCl)CCCC1)C1Cc2ccccc2S1
InChIInChI=1S/C16H20ClNOS/c17-10-16(7-3-4-8-16)11-18-15(19)14-9-12-5-1-2-6-13(12)20-14/h1-2,5-6,14H,3-4,7-11H2,(H,18,19)
InChIKeyCQIJTHQIMNZDKR-UHFFFAOYSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 53.62
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-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 115701247
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114751808
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 119404407
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114758545
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538
N-(morpholin-3-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 103548426
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 115363885) is N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCC1(CCl)CCCC1)C1Cc2ccccc2S1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is CQIJTHQIMNZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c17-10-16(7-3-4-8-16)11-18-15(19)14-9-12-5-1-2-6-13(12)20-14/h1-2,5-6,14H,3-4,7-11H2,(H,18,19).
What are the key properties of N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 309.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115363885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).