N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

C17H16ClNOS — CID 107233261

IUPACN-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1ccc(CCl)cc1)C1CSc2ccccc21
InChIInChI=1S/C17H16ClNOS/c18-9-12-5-7-13(8-6-12)10-19-17(20)15-11-21-16-4-2-1-3-14(15)16/h1-8,15H,9-11H2,(H,19,20)
InChIKeyPUCLGNOUMIIGOY-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.93
Rot. Bonds4

About N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 107233261) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID107233261
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1ccc(CCl)cc1)C1CSc2ccccc21
InChIInChI=1S/C17H16ClNOS/c18-9-12-5-7-13(8-6-12)10-19-17(20)15-11-21-16-4-2-1-3-14(15)16/h1-8,15H,9-11H2,(H,19,20)
InChIKeyPUCLGNOUMIIGOY-UHFFFAOYSA-N
XLogP3.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.93
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-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993513
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid
CID 125148562
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114298085
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211894

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 107233261) is N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NCc1ccc(CCl)cc1)C1CSc2ccccc21.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is PUCLGNOUMIIGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c18-9-12-5-7-13(8-6-12)10-19-17(20)15-11-21-16-4-2-1-3-14(15)16/h1-8,15H,9-11H2,(H,19,20).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 317.84 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 107233261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).