(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone

C13H11Cl2NO2S — CID 62918798

IUPAC(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N1CCC(O)C1
InChIInChI=1S/C13H11Cl2NO2S/c14-7-1-2-9-10(5-7)19-12(11(9)15)13(18)16-4-3-8(17)6-16/h1-2,5,8,17H,3-4,6H2
InChIKeyXUTRJYISPOQMIU-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.41
Rot. Bonds1

About (3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone

(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 62918798) has the molecular formula C13H11Cl2NO2S and a molecular weight of 316.21 g/mol. Its IUPAC name is (3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID62918798
Molecular FormulaC13H11Cl2NO2S
Molecular Weight316.21 g/mol
Exact Mass314.99
IUPAC Name(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N1CCC(O)C1
InChIInChI=1S/C13H11Cl2NO2S/c14-7-1-2-9-10(5-7)19-12(11(9)15)13(18)16-4-3-8(17)6-16/h1-2,5,8,17H,3-4,6H2
InChIKeyXUTRJYISPOQMIU-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 119486356
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
(3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 67094375
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
(3-amino-6-chloro-1-benzothiophen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967373
(3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 831513
(5-chloro-2-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918777
4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6464389
(3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106674345
[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 30339776
(4-chloro-2-hydroxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029566
(4-chloro-2-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916566

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone (CID 62918798) is (3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone is O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCC(O)C1.
What is the InChIKey of (3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is XUTRJYISPOQMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S/c14-7-1-2-9-10(5-7)19-12(11(9)15)13(18)16-4-3-8(17)6-16/h1-2,5,8,17H,3-4,6H2.
What are the key properties of (3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone?
(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 316.21 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 62918798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).