N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide

C15H18ClNOS — CID 63390906

IUPACN-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
SMILESCC(C)N(CCCCl)C(=O)c1csc2ccccc12
InChIInChI=1S/C15H18ClNOS/c1-11(2)17(9-5-8-16)15(18)13-10-19-14-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,8-9H2,1-2H3
InChIKeyJHSSGXWOVWBORZ-UHFFFAOYSA-N
MW295.83 g/mol
LogP4.38
Rot. Bonds5

About N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide

N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide (PubChem CID 63390906) has the molecular formula C15H18ClNOS and a molecular weight of 295.83 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
PubChem CID63390906
Molecular FormulaC15H18ClNOS
Molecular Weight295.83 g/mol
Exact Mass295.08
IUPAC NameN-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
SMILESCC(C)N(CCCCl)C(=O)c1csc2ccccc12
InChIInChI=1S/C15H18ClNOS/c1-11(2)17(9-5-8-16)15(18)13-10-19-14-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,8-9H2,1-2H3
InChIKeyJHSSGXWOVWBORZ-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 54.38
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-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
CID 55013217
N-(3-chloropropyl)-2-fluoro-N-propan-2-ylbenzamide
CID 63390556
N-(3-chloropropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 63391141
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide
CID 107490860
1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one
CID 3046056
N-(6-chlorohexyl)-1-benzothiophene-3-carboxamide
CID 114008448
N-(2-aminoethyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 62682956
2-chloro-N-(3-chloropropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 81461932
N-ethyl-N-(3-hydroxypropyl)-1-benzothiophene-3-carboxamide
CID 115771813
3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827586
N-methyl-N-(3-phenylpropyl)-1-benzothiophene-3-carboxamide
CID 112826472
N-butyl-N-(2-hydroxyethyl)-1-benzothiophene-3-carboxamide
CID 54942944

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide (CID 63390906) is N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide is CC(C)N(CCCCl)C(=O)c1csc2ccccc12.
What is the InChIKey of N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide?
The InChIKey is JHSSGXWOVWBORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c1-11(2)17(9-5-8-16)15(18)13-10-19-14-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,8-9H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide?
N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide has a molecular weight of 295.83 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 63390906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).