N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C15H20ClNOS — CID 114303134

IUPACN-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESO=C(NCC1CCCC1Cl)C1CCCc2sccc21
InChIInChI=1S/C15H20ClNOS/c16-13-5-1-3-10(13)9-17-15(18)12-4-2-6-14-11(12)7-8-19-14/h7-8,10,12-13H,1-6,9H2,(H,17,18)
InChIKeyHKUQLABMRDMJCE-UHFFFAOYSA-N
MW297.85 g/mol
LogP3.69
Rot. Bonds3

About N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 114303134) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID114303134
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC NameN-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESO=C(NCC1CCCC1Cl)C1CCCc2sccc21
InChIInChI=1S/C15H20ClNOS/c16-13-5-1-3-10(13)9-17-15(18)12-4-2-6-14-11(12)7-8-19-14/h7-8,10,12-13H,1-6,9H2,(H,17,18)
InChIKeyHKUQLABMRDMJCE-UHFFFAOYSA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 53.69
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-[2-(hydroxymethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103820511
N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 106143031
N-(morpholin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103548549
N-(2-amino-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115305837
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 83178226
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
CID 104681695
N-[(2-chlorocyclopentyl)methyl]thiophene-2-carboxamide
CID 114302998
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104956627
N-[(2R)-1-aminopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104877059
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 107821949

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 114303134) is N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is O=C(NCC1CCCC1Cl)C1CCCc2sccc21.
What is the InChIKey of N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is HKUQLABMRDMJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/c16-13-5-1-3-10(13)9-17-15(18)12-4-2-6-14-11(12)7-8-19-14/h7-8,10,12-13H,1-6,9H2,(H,17,18).
What are the key properties of N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 297.85 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 114303134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).