N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

C16H22ClNOS — CID 106117492

IUPACN-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCCC(CCCl)CNC(=O)C1CSc2ccccc21
InChIInChI=1S/C16H22ClNOS/c1-2-5-12(8-9-17)10-18-16(19)14-11-20-15-7-4-3-6-13(14)15/h3-4,6-7,12,14H,2,5,8-11H2,1H3,(H,18,19)
InChIKeyANSQWXMWHPEWBB-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.04
Rot. Bonds7

About N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 106117492) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID106117492
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC NameN-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCCC(CCCl)CNC(=O)C1CSc2ccccc21
InChIInChI=1S/C16H22ClNOS/c1-2-5-12(8-9-17)10-18-16(19)14-11-20-15-7-4-3-6-13(14)15/h3-4,6-7,12,14H,2,5,8-11H2,1H3,(H,18,19)
InChIKeyANSQWXMWHPEWBB-UHFFFAOYSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.04
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

(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate
CID 103492810
N-(2-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107156979
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211894
N-(2-cyclopentyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 111427418
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261
1-(2,3-dihydro-1-benzothiophen-3-yl)pentan-1-one
CID 105086614
N-(2-hydroxy-2-thiophen-3-ylethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 103686128
6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid
CID 79212244
1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one
CID 105091464

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 106117492) is N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is CCCC(CCCl)CNC(=O)C1CSc2ccccc21.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is ANSQWXMWHPEWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-2-5-12(8-9-17)10-18-16(19)14-11-20-15-7-4-3-6-13(14)15/h3-4,6-7,12,14H,2,5,8-11H2,1H3,(H,18,19).
What are the key properties of N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 311.88 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 106117492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).