3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide

C15H17Cl2NO2S — CID 65112198

IUPAC3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
SMILESCCC(O)(CC)CNC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C15H17Cl2NO2S/c1-3-15(20,4-2)8-18-14(19)13-12(17)10-6-5-9(16)7-11(10)21-13/h5-7,20H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyMCSJGHMRKHSOTA-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.49
Rot. Bonds5

About 3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide (PubChem CID 65112198) has the molecular formula C15H17Cl2NO2S and a molecular weight of 346.28 g/mol. Its IUPAC name is 3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
PubChem CID65112198
Molecular FormulaC15H17Cl2NO2S
Molecular Weight346.28 g/mol
Exact Mass345.04
IUPAC Name3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
SMILESCCC(O)(CC)CNC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C15H17Cl2NO2S/c1-3-15(20,4-2)8-18-14(19)13-12(17)10-6-5-9(16)7-11(10)21-13/h5-7,20H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyMCSJGHMRKHSOTA-UHFFFAOYSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3,6-dichloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-benzothiophene-2-carboxamide
CID 112792900
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390254
3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103769879
3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 66170210
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9120055
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 54991059
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide (CID 65112198) is 3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide is CCC(O)(CC)CNC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MCSJGHMRKHSOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO2S/c1-3-15(20,4-2)8-18-14(19)13-12(17)10-6-5-9(16)7-11(10)21-13/h5-7,20H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 346.28 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 65112198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).