N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C13H18ClNOS — CID 83178226

IUPACN-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCC(CCCl)NC(=O)C1CCCc2sccc21
InChIInChI=1S/C13H18ClNOS/c1-9(5-7-14)15-13(16)11-3-2-4-12-10(11)6-8-17-12/h6,8-9,11H,2-5,7H2,1H3,(H,15,16)
InChIKeyTXVDXQVWDHUQIE-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.30
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 83178226) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID83178226
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC NameN-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCC(CCCl)NC(=O)C1CCCc2sccc21
InChIInChI=1S/C13H18ClNOS/c1-9(5-7-14)15-13(16)11-3-2-4-12-10(11)6-8-17-12/h6,8-9,11H,2-5,7H2,1H3,(H,15,16)
InChIKeyTXVDXQVWDHUQIE-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.30
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-[(2R)-1-aminopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104877059
N-(1-hydroxy-4-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103820504
N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114311694
N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 106143031
(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 107821949
(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 104906083
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
CID 104681695
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
N-(2-amino-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115305837
N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114303134
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 62842841

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 83178226) is N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is CC(CCCl)NC(=O)C1CCCc2sccc21.
What is the InChIKey of N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is TXVDXQVWDHUQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-9(5-7-14)15-13(16)11-3-2-4-12-10(11)6-8-17-12/h6,8-9,11H,2-5,7H2,1H3,(H,15,16).
What are the key properties of N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 271.81 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 83178226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).