N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide

C16H20ClNOS — CID 79212817

IUPACN-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(C1CSc2ccccc21)N(CCCl)C1CCCC1
InChIInChI=1S/C16H20ClNOS/c17-9-10-18(12-5-1-2-6-12)16(19)14-11-20-15-8-4-3-7-13(14)15/h3-4,7-8,12,14H,1-2,5-6,9-11H2
InChIKeySVICCJNGBWNJGH-UHFFFAOYSA-N
MW309.86 g/mol
LogP3.89
Rot. Bonds4

About N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79212817) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79212817
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(C1CSc2ccccc21)N(CCCl)C1CCCC1
InChIInChI=1S/C16H20ClNOS/c17-9-10-18(12-5-1-2-6-12)16(19)14-11-20-15-8-4-3-7-13(14)15/h3-4,7-8,12,14H,1-2,5-6,9-11H2
InChIKeySVICCJNGBWNJGH-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211877
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211884
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214145
2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
CID 79213652
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 124516113
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
cyclopropyl(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105107396
N-methyl-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213245
N-(2-aminophenyl)-N-methyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213509
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 103915671

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79212817) is N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(C1CSc2ccccc21)N(CCCl)C1CCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is SVICCJNGBWNJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c17-9-10-18(12-5-1-2-6-12)16(19)14-11-20-15-8-4-3-7-13(14)15/h3-4,7-8,12,14H,1-2,5-6,9-11H2.
What are the key properties of N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 309.86 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79212817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).