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

C16H14ClNOS — CID 114298085

IUPACN-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccccc1CCl)C1CSc2ccccc21
InChIInChI=1S/C16H14ClNOS/c17-9-11-5-1-3-7-14(11)18-16(19)13-10-20-15-8-4-2-6-12(13)15/h1-8,13H,9-10H2,(H,18,19)
InChIKeyFXYNMZHHBOZOKG-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.25
Rot. Bonds3

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

N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 114298085) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID114298085
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC NameN-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccccc1CCl)C1CSc2ccccc21
InChIInChI=1S/C16H14ClNOS/c17-9-11-5-1-3-7-14(11)18-16(19)13-10-20-15-8-4-2-6-12(13)15/h1-8,13H,9-10H2,(H,18,19)
InChIKeyFXYNMZHHBOZOKG-UHFFFAOYSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.25
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

(3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 95771444
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113268388
N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213650
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
N-[2-(chloromethyl)phenyl]cyclohexanecarboxamide
CID 114298121
2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
CID 79225982
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993536
N-(2-chloro-4-cyanophenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 103811225
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 114298085) is N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(Nc1ccccc1CCl)C1CSc2ccccc21.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is FXYNMZHHBOZOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS/c17-9-11-5-1-3-7-14(11)18-16(19)13-10-20-15-8-4-2-6-12(13)15/h1-8,13H,9-10H2,(H,18,19).
What are the key properties of N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 303.81 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 114298085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).