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

C12H11Cl2NO2S — CID 43418822

IUPAC3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(CO)NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H11Cl2NO2S/c1-6(5-16)15-12(17)11-10(14)8-3-2-7(13)4-9(8)18-11/h2-4,6,16H,5H2,1H3,(H,15,17)
InChIKeyNENUXPORRXTCDQ-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.32
Rot. Bonds3

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

3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 43418822) has the molecular formula C12H11Cl2NO2S and a molecular weight of 304.20 g/mol. Its IUPAC name is 3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID43418822
Molecular FormulaC12H11Cl2NO2S
Molecular Weight304.20 g/mol
Exact Mass302.99
IUPAC Name3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(CO)NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H11Cl2NO2S/c1-6(5-16)15-12(17)11-10(14)8-3-2-7(13)4-9(8)18-11/h2-4,6,16H,5H2,1H3,(H,15,17)
InChIKeyNENUXPORRXTCDQ-UHFFFAOYSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 54991059
3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390254
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 80749074
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243664
N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 7529838
3,6-dichloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 2932611
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4681139
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55860623
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide (CID 43418822) is 3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide is CC(CO)NC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is NENUXPORRXTCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO2S/c1-6(5-16)15-12(17)11-10(14)8-3-2-7(13)4-9(8)18-11/h2-4,6,16H,5H2,1H3,(H,15,17).
What are the key properties of 3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 304.20 g/mol, XLogP of 3.32, 3 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-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43418822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).