3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide

C13H13Cl2NO2S — CID 43390254

IUPAC3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCCC(CO)NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H13Cl2NO2S/c1-2-8(6-17)16-13(18)12-11(15)9-4-3-7(14)5-10(9)19-12/h3-5,8,17H,2,6H2,1H3,(H,16,18)
InChIKeyKTMIHGMCBVKWTP-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.71
Rot. Bonds4

About 3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 43390254) has the molecular formula C13H13Cl2NO2S and a molecular weight of 318.23 g/mol. Its IUPAC name is 3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID43390254
Molecular FormulaC13H13Cl2NO2S
Molecular Weight318.23 g/mol
Exact Mass317.00
IUPAC Name3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCCC(CO)NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H13Cl2NO2S/c1-2-8(6-17)16-13(18)12-11(15)9-4-3-7(14)5-10(9)19-12/h3-5,8,17H,2,6H2,1H3,(H,16,18)
InChIKeyKTMIHGMCBVKWTP-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 80749074
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 54991059
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243664
3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
CID 65112198
N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 7529838
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 103800775
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4681139
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide (CID 43390254) is 3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide is CCC(CO)NC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is KTMIHGMCBVKWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2S/c1-2-8(6-17)16-13(18)12-11(15)9-4-3-7(14)5-10(9)19-12/h3-5,8,17H,2,6H2,1H3,(H,16,18).
What are the key properties of 3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 318.23 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43390254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).